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IFLAB-ZINC04374381

 MMsINC code: MMs02049475
Type: Neutral
Formula: C18H17ClN4O3
SMILES:   Clc1ccc(N2CC(NC(=O)Nc3ccccc3C(=O)N)CC2=O)cc1
InChI:   InChI=1/C18H17ClN4O3/c19-11-5-7-13(8-6-11)23-10-12(9-16(23)24)21-18(26)22-15-4-2-1-3-14(15)17(20)25/h1-8,12H,9-10H2,(H2,20,25)(H2,21,22,26)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.812 g/mol  logS: -4.3358  SlogP: 2.3659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501843  Sterimol/B1: 3.55825  Sterimol/B2: 3.99852  Sterimol/B3: 4.03923
  Sterimol/B4: 6.30572  Sterimol/L: 18.7894 
 
 Surface and Volume Properties
  Accessible surface: 609.013  Positive charged surface: 330.154  Negative charged surface: 278.858  Volume: 326.75
  Hydrophobic surface: 432.482  Hydrophilic surface: 176.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.