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COMGENEX-ZINC06690142

 MMsINC code: MMs01185412
Type: Neutral
Formula: C21H29N3O
SMILES:   O=C(N(Cc1nccn1Cc1cc(ccc1C)C)C(C)C)C1CCC1
InChI:   InChI=1/C21H29N3O/c1-15(2)24(21(25)18-6-5-7-18)14-20-22-10-11-23(20)13-19-12-16(3)8-9-17(19)4/h8-12,15,18H,5-7,13-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.483 g/mol  logS: -3.94931  SlogP: 4.61814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182355  Sterimol/B1: 2.34964  Sterimol/B2: 2.57811  Sterimol/B3: 5.9205
  Sterimol/B4: 9.33412  Sterimol/L: 14.3742 
 
 Surface and Volume Properties
  Accessible surface: 596.564  Positive charged surface: 306.948  Negative charged surface: 152.508  Volume: 358.125
  Hydrophobic surface: 522.764  Hydrophilic surface: 73.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.