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ASINEX-ZINC04967692

 MMsINC code: MMs00416554
Type: Neutral
Formula: C19H23ClN4O2
SMILES:   Clc1cc(NC(=O)C2CCCN(C2)c2nc(cc(n2)C)C)ccc1OC
InChI:   InChI=1/C19H23ClN4O2/c1-12-9-13(2)22-19(21-12)24-8-4-5-14(11-24)18(25)23-15-6-7-17(26-3)16(20)10-15/h6-7,9-10,14H,4-5,8,11H2,1-3H3,(H,23,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.872 g/mol  logS: -4.53363  SlogP: 3.61054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276679  Sterimol/B1: 2.257  Sterimol/B2: 2.57025  Sterimol/B3: 3.72279
  Sterimol/B4: 9.25747  Sterimol/L: 19.3395 
 
 Surface and Volume Properties
  Accessible surface: 658.769  Positive charged surface: 446.156  Negative charged surface: 212.613  Volume: 350.5
  Hydrophobic surface: 595.766  Hydrophilic surface: 63.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.