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CHEMDIV-ZINC06772774

 MMsINC code: MMs01020377
Type: Neutral
Formula: C23H21ClN4O2
SMILES:   Clc1ccccc1-n1nc(c2c1nc(cc2C(=O)NCc1ccc(OC)cc1)C)C
InChI:   InChI=1/C23H21ClN4O2/c1-14-12-18(23(29)25-13-16-8-10-17(30-3)11-9-16)21-15(2)27-28(22(21)26-14)20-7-5-4-6-19(20)24/h4-12H,13H2,1-3H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=114.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.9 g/mol  logS: -6.68987  SlogP: 4.89574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810063  Sterimol/B1: 1.969  Sterimol/B2: 3.64136  Sterimol/B3: 4.85741
  Sterimol/B4: 9.14148  Sterimol/L: 20.5896 
 
 Surface and Volume Properties
  Accessible surface: 704.616  Positive charged surface: 421.979  Negative charged surface: 277.521  Volume: 393.25
  Hydrophobic surface: 647.643  Hydrophilic surface: 56.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.