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CHEMDIV-ZINC06878164

 MMsINC code: MMs01053725
Type: Neutral
Formula: C21H22ClN3O3
SMILES:   Clc1cc2N(CCCC(=O)N3CCCCC3)C(=O)c3cccnc3Oc2cc1
InChI:   InChI=1/C21H22ClN3O3/c22-15-8-9-18-17(14-15)25(21(27)16-6-4-10-23-20(16)28-18)13-5-7-19(26)24-11-2-1-3-12-24/h4,6,8-10,14H,1-3,5,7,11-13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.878 g/mol  logS: -4.07792  SlogP: 4.2802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775889  Sterimol/B1: 2.17781  Sterimol/B2: 3.3259  Sterimol/B3: 4.04844
  Sterimol/B4: 9.5114  Sterimol/L: 17.9378 
 
 Surface and Volume Properties
  Accessible surface: 654.546  Positive charged surface: 411.768  Negative charged surface: 242.778  Volume: 367.25
  Hydrophobic surface: 574.415  Hydrophilic surface: 80.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.