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COMGENEX-ZINC06676743

 MMsINC code: MMs01179123
Type: Neutral
Formula: C23H25N3O2
SMILES:   O1c2c(CC1)cccc2C(=O)N(Cc1nccn1C)CCCc1ccccc1
InChI:   InChI=1/C23H25N3O2/c1-25-15-13-24-21(25)17-26(14-6-9-18-7-3-2-4-8-18)23(27)20-11-5-10-19-12-16-28-22(19)20/h2-5,7-8,10-11,13,15H,6,9,12,14,16-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -3.78836  SlogP: 4.25574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112143  Sterimol/B1: 2.204  Sterimol/B2: 3.06302  Sterimol/B3: 5.95371
  Sterimol/B4: 6.78162  Sterimol/L: 17.2338 
 
 Surface and Volume Properties
  Accessible surface: 630.641  Positive charged surface: 444.109  Negative charged surface: 186.532  Volume: 377.5
  Hydrophobic surface: 569.587  Hydrophilic surface: 61.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.