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COMGENEX-ZINC06724283

 MMsINC code: MMs01194924
Type: Neutral
Formula: C24H21N3O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCc1ncccc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H21N3O3/c28-24(27-13-17-5-3-4-10-25-17)12-19(16-8-9-22-23(11-16)30-15-29-22)20-14-26-21-7-2-1-6-18(20)21/h1-11,14,19,26H,12-13,15H2,(H,27,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -4.02454  SlogP: 4.3964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113867  Sterimol/B1: 2.50196  Sterimol/B2: 2.52152  Sterimol/B3: 5.98377
  Sterimol/B4: 10.8988  Sterimol/L: 17.7192 
 
 Surface and Volume Properties
  Accessible surface: 692.179  Positive charged surface: 442.63  Negative charged surface: 244.833  Volume: 378.375
  Hydrophobic surface: 544.19  Hydrophilic surface: 147.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.