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CHEMBRIDGE-ZINC04747018

 MMsINC code: MMs00782834
Type: Neutral
Formula: C21H22ClN3O2
SMILES:   Clc1cc(NC(=O)C2CC(=O)N(C2)c2ccccc2)ccc1N1CCCC1
InChI:   InChI=1/C21H22ClN3O2/c22-18-13-16(8-9-19(18)24-10-4-5-11-24)23-21(27)15-12-20(26)25(14-15)17-6-2-1-3-7-17/h1-3,6-9,13,15H,4-5,10-12,14H2,(H,23,27)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.879 g/mol  logS: -4.47873  SlogP: 3.9318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580594  Sterimol/B1: 2.30856  Sterimol/B2: 3.60827  Sterimol/B3: 3.97295
  Sterimol/B4: 7.4246  Sterimol/L: 18.3784 
 
 Surface and Volume Properties
  Accessible surface: 650.285  Positive charged surface: 398.789  Negative charged surface: 251.495  Volume: 356.75
  Hydrophobic surface: 566.459  Hydrophilic surface: 83.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.