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ANALYTICONDISCOVERY-ZINC08253860

 MMsINC code: MMs00038541
Type: Neutral
Formula: C27H30N6O2
SMILES:   O1C2C(OCC2NCc2c3c([nH]c2)cccc3)C(Nc2nc(ccn2)-c2ccc(N(C)C)cc2
)C1
InChI:   InChI=1/C27H30N6O2/c1-33(2)19-9-7-17(8-10-19)21-11-12-28-27(31-21)32-24-16-35-25-23(15-34-26(24)25)30-14-18-13-29-22-6-4-3-5-20(18)22/h3-13,23-26,29-30H,14-16H2,1-2H3,(H,28,31,32)/t23-,24-,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.577 g/mol  logS: -5.41623  SlogP: 3.6938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297894  Sterimol/B1: 2.31682  Sterimol/B2: 3.73637  Sterimol/B3: 4.78946
  Sterimol/B4: 9.57724  Sterimol/L: 23.7171 
 
 Surface and Volume Properties
  Accessible surface: 810.578  Positive charged surface: 586.072  Negative charged surface: 213.429  Volume: 460.125
  Hydrophobic surface: 670.656  Hydrophilic surface: 139.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00038542
ANALYTICONDISCOVERY-ZINC08253860