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IFLAB-ZINC04374380

 MMsINC code: MMs02049474
Type: Neutral
Formula: C19H19ClN4O3
SMILES:   Clc1ccc(N2CC(NC(=O)Nc3ccc(NC(=O)C)cc3)CC2=O)cc1
InChI:   InChI=1/C19H19ClN4O3/c1-12(25)21-14-4-6-15(7-5-14)22-19(27)23-16-10-18(26)24(11-16)17-8-2-13(20)3-9-17/h2-9,16H,10-11H2,1H3,(H,21,25)(H2,22,23,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.839 g/mol  logS: -4.29313  SlogP: 3.2254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029138  Sterimol/B1: 3.4547  Sterimol/B2: 3.52617  Sterimol/B3: 4.28601
  Sterimol/B4: 4.64216  Sterimol/L: 23.1179 
 
 Surface and Volume Properties
  Accessible surface: 651.706  Positive charged surface: 366.942  Negative charged surface: 284.765  Volume: 347.625
  Hydrophobic surface: 505.356  Hydrophilic surface: 146.35
 
 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.