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COMGENEX-ZINC04928060

 MMsINC code: MMs01170490
Type: Neutral
Formula: C27H35N3O2
SMILES:   O=C(N(CCC)CC(=O)N(Cc1ccccc1)CCc1c2c([nH]c1)cccc2)CC(C)C
InChI:   InChI=1/C27H35N3O2/c1-4-15-29(26(31)17-21(2)3)20-27(32)30(19-22-10-6-5-7-11-22)16-14-23-18-28-25-13-9-8-12-24(23)25/h5-13,18,21,28H,4,14-17,19-20H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -5.37942  SlogP: 5.29027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127231  Sterimol/B1: 2.06826  Sterimol/B2: 6.39062  Sterimol/B3: 6.6544
  Sterimol/B4: 8.18282  Sterimol/L: 16.5458 
 
 Surface and Volume Properties
  Accessible surface: 781.477  Positive charged surface: 500.413  Negative charged surface: 276.162  Volume: 458.625
  Hydrophobic surface: 633.083  Hydrophilic surface: 148.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.