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CHEMDIV-ZINC06780571

 MMsINC code: MMs01021270
Type: Neutral
Formula: C19H20ClN3O3
SMILES:   Clc1cc2N(CC(Oc2cc1)C)C(=O)CCC(=O)NCc1ncccc1
InChI:   InChI=1/C19H20ClN3O3/c1-13-12-23(16-10-14(20)5-6-17(16)26-13)19(25)8-7-18(24)22-11-15-4-2-3-9-21-15/h2-6,9-10,13H,7-8,11-12H2,1H3,(H,22,24)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=79.7221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.84 g/mol  logS: -3.34079  SlogP: 3.2119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278674  Sterimol/B1: 2.13997  Sterimol/B2: 3.66584  Sterimol/B3: 3.81063
  Sterimol/B4: 10.1441  Sterimol/L: 19.2738 
 
 Surface and Volume Properties
  Accessible surface: 654.932  Positive charged surface: 402.059  Negative charged surface: 252.873  Volume: 343.125
  Hydrophobic surface: 535.875  Hydrophilic surface: 119.057
 
 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.