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ENAMINE-ZINC02654923

 MMsINC code: MMs01278128
Type: Neutral
Formula: C23H19ClN4O2
SMILES:   Clc1ccccc1C(=O)NC(CC(=O)Nc1[nH]c2c(n1)cccc2)c1ccccc1
InChI:   InChI=1/C23H19ClN4O2/c24-17-11-5-4-10-16(17)22(30)25-20(15-8-2-1-3-9-15)14-21(29)28-23-26-18-12-6-7-13-19(18)27-23/h1-13,20H,14H2,(H,25,30)(H2,26,27,28,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.884 g/mol  logS: -6.93299  SlogP: 4.8117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835893  Sterimol/B1: 2.37663  Sterimol/B2: 3.90495  Sterimol/B3: 4.84949
  Sterimol/B4: 10.6992  Sterimol/L: 17.9482 
 
 Surface and Volume Properties
  Accessible surface: 703.78  Positive charged surface: 370.756  Negative charged surface: 333.024  Volume: 384.25
  Hydrophobic surface: 592.36  Hydrophilic surface: 111.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.