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PUBCHEM-ZINC05881544

 MMsINC code: MMs03426701
Type: Neutral
Formula: C21H21ClN4O3
SMILES:   Clc1n(nc(C)c1C(=O)NC(C(=O)Nc1ccc(OC)cc1)c1ccccc1)C
InChI:   InChI=1/C21H21ClN4O3/c1-13-17(19(22)26(2)25-13)20(27)24-18(14-7-5-4-6-8-14)21(28)23-15-9-11-16(29-3)12-10-15/h4-12,18H,1-3H3,(H,23,28)(H,24,27)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=108.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.877 g/mol  logS: -5.03471  SlogP: 3.95502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824662  Sterimol/B1: 2.14729  Sterimol/B2: 2.35962  Sterimol/B3: 5.65004
  Sterimol/B4: 10.0968  Sterimol/L: 19.3446 
 
 Surface and Volume Properties
  Accessible surface: 682.656  Positive charged surface: 418.489  Negative charged surface: 264.167  Volume: 380.5
  Hydrophobic surface: 595.991  Hydrophilic surface: 86.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.