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COMGENEX-ZINC06710853

 MMsINC code: MMs01191115
Type: Neutral
Formula: C24H27N3O2
SMILES:   O(C)c1cc(ccc1)Cn1c2c(CCCC2)c(C)c1C(=O)NCc1ncccc1
InChI:   InChI=1/C24H27N3O2/c1-17-21-11-3-4-12-22(21)27(16-18-8-7-10-20(14-18)29-2)23(17)24(28)26-15-19-9-5-6-13-25-19/h5-10,13-14H,3-4,11-12,15-16H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -3.7514  SlogP: 4.58996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129169  Sterimol/B1: 2.24007  Sterimol/B2: 3.39984  Sterimol/B3: 6.14313
  Sterimol/B4: 8.83062  Sterimol/L: 17.833 
 
 Surface and Volume Properties
  Accessible surface: 690.892  Positive charged surface: 493.277  Negative charged surface: 197.615  Volume: 396.5
  Hydrophobic surface: 621.053  Hydrophilic surface: 69.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.