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ANALYTICONDISCOVERY-ZINC05438980

 MMsINC code: MMs00038285
Type: Neutral
Formula: C26H30N4O3
SMILES:   O1C2C(OCC2NCCCc2ccccc2)C(Nc2nc(ccn2)-c2ccc(OC)cc2)C1
InChI:   InChI=1/C26H30N4O3/c1-31-20-11-9-19(10-12-20)21-13-15-28-26(29-21)30-23-17-33-24-22(16-32-25(23)24)27-14-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-13,15,22-25,27H,5,8,14,16-17H2,1H3,(H,28,29,30)/t22-,23-,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.551 g/mol  logS: -5.51254  SlogP: 3.32127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020974  Sterimol/B1: 2.63429  Sterimol/B2: 3.731  Sterimol/B3: 3.89445
  Sterimol/B4: 7.94228  Sterimol/L: 26.0216 
 
 Surface and Volume Properties
  Accessible surface: 801.314  Positive charged surface: 580.575  Negative charged surface: 215.33  Volume: 444
  Hydrophobic surface: 703.011  Hydrophilic surface: 98.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs00038286
ANALYTICONDISCOVERY-ZINC05438980