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CHEMDIV-ZINC04788869

 MMsINC code: MMs00955091
Type: Neutral
Formula: C27H32N4O3
SMILES:   O=C1N(C=C(c2c1n(c1c2cccc1)C)C(=O)NCCCN(Cc1ccccc1)C)CCOC
InChI:   InChI=1/C27H32N4O3/c1-29(18-20-10-5-4-6-11-20)15-9-14-28-26(32)22-19-31(16-17-34-3)27(33)25-24(22)21-12-7-8-13-23(21)30(25)2/h4-8,10-13,19H,9,14-18H2,1-3H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.578 g/mol  logS: -4.34918  SlogP: 3.8853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473001  Sterimol/B1: 3.66251  Sterimol/B2: 4.9905  Sterimol/B3: 6.58216
  Sterimol/B4: 7.37642  Sterimol/L: 21.2783 
 
 Surface and Volume Properties
  Accessible surface: 805.141  Positive charged surface: 594.879  Negative charged surface: 204.423  Volume: 461.5
  Hydrophobic surface: 738.389  Hydrophilic surface: 66.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00955092
CHEMDIV-ZINC04788869