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COMGENEX-ZINC06670567

 MMsINC code: MMs01177545
Type: Neutral
Formula: C27H35N3O2
SMILES:   O=C(N(CC(C)C)CC(=O)N(Cc1ccc(cc1)C)CCc1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C27H35N3O2/c1-5-26(31)30(17-20(2)3)19-27(32)29(18-22-12-10-21(4)11-13-22)15-14-23-16-28-25-9-7-6-8-24(23)25/h6-13,16,20,28H,5,14-15,17-19H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.596 g/mol  logS: -5.02467  SlogP: 5.20859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210049  Sterimol/B1: 2.21161  Sterimol/B2: 7.06409  Sterimol/B3: 7.64766
  Sterimol/B4: 8.41101  Sterimol/L: 15.8205 
 
 Surface and Volume Properties
  Accessible surface: 762.804  Positive charged surface: 489.813  Negative charged surface: 268.993  Volume: 456.75
  Hydrophobic surface: 614.911  Hydrophilic surface: 147.893
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.