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COMGENEX-ZINC06724385

MMsINC code: MMs01195016

Type: Neutral
Formula: C24H21N3O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCc1cccnc1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H21N3O3/c28-24(27-13-16-4-3-9-25-12-16)11-19(17-7-8-22-23(10-17)30-15-29-22)20-14-26-21-6-2-1-5-18(20)21/h1-10,12,14,19,26H,11,13,15H2,(H,27,28)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=92.5514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -3.87162  SlogP: 4.3964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11692  Sterimol/B1: 2.48813  Sterimol/B2: 3.41081  Sterimol/B3: 5.94008
  Sterimol/B4: 9.86555  Sterimol/L: 18.2012 
 
 Surface and Volume Properties
  Accessible surface: 688.062  Positive charged surface: 455.359  Negative charged surface: 229.934  Volume: 380.375
  Hydrophobic surface: 541.686  Hydrophilic surface: 146.376
 
 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.