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ASINEX-ZINC04873197

 MMsINC code: MMs00391091
Type: Neutral
Formula: C25H21ClN2O2
SMILES:   Clc1ccc(cc1)C(NC(=O)CCc1ccccc1)c1ccc2c(nccc2)c1O
InChI:   InChI=1/C25H21ClN2O2/c26-20-12-9-19(10-13-20)23(28-22(29)15-8-17-5-2-1-3-6-17)21-14-11-18-7-4-16-27-24(18)25(21)30/h1-7,9-14,16,23,30H,8,15H2,(H,28,29)/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.908 g/mol  logS: -5.97108  SlogP: 5.52767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831534  Sterimol/B1: 3.46992  Sterimol/B2: 3.62015  Sterimol/B3: 4.4095
  Sterimol/B4: 9.63686  Sterimol/L: 18.7562 
 
 Surface and Volume Properties
  Accessible surface: 698.875  Positive charged surface: 379.059  Negative charged surface: 313.883  Volume: 393.5
  Hydrophobic surface: 619.821  Hydrophilic surface: 79.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.