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COMGENEX-ZINC06713213

 MMsINC code: MMs01192306
Type: Neutral
Formula: C24H23N3O
SMILES:   O=C(NCc1ncccc1)CC(c1ccc(cc1)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H23N3O/c1-17-9-11-18(12-10-17)21(22-16-26-23-8-3-2-7-20(22)23)14-24(28)27-15-19-6-4-5-13-25-19/h2-13,16,21,26H,14-15H2,1H3,(H,27,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.468 g/mol  logS: -4.54336  SlogP: 4.97612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116438  Sterimol/B1: 2.20381  Sterimol/B2: 4.12349  Sterimol/B3: 4.12404
  Sterimol/B4: 11.3243  Sterimol/L: 17.7354 
 
 Surface and Volume Properties
  Accessible surface: 676.915  Positive charged surface: 424.995  Negative charged surface: 249.66  Volume: 375.375
  Hydrophobic surface: 589.893  Hydrophilic surface: 87.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.