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COMGENEX-ZINC06689564

 MMsINC code: MMs01184698
Type: Neutral
Formula: C24H33N3O
SMILES:   O=C(N(Cc1nccn1Cc1ccccc1C)C1CCCCC1)C1CCCC1
InChI:   InChI=1/C24H33N3O/c1-19-9-5-6-12-21(19)17-26-16-15-25-23(26)18-27(22-13-3-2-4-14-22)24(28)20-10-7-8-11-20/h5-6,9,12,15-16,20,22H,2-4,7-8,10-11,13-14,17-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.548 g/mol  logS: -4.80733  SlogP: 5.62412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.327675  Sterimol/B1: 4.79747  Sterimol/B2: 6.08271  Sterimol/B3: 6.29372
  Sterimol/B4: 7.33131  Sterimol/L: 13.2674 
 
 Surface and Volume Properties
  Accessible surface: 642.036  Positive charged surface: 465.392  Negative charged surface: 176.643  Volume: 398.5
  Hydrophobic surface: 596.505  Hydrophilic surface: 45.531
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.