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CHEMDIV-ZINC06772780

 MMsINC code: MMs01020380
Type: Neutral
Formula: C23H21ClN4O2
SMILES:   Clc1ccccc1-n1nc(c2c1nc(cc2C(=O)NCc1ccccc1OC)C)C
InChI:   InChI=1/C23H21ClN4O2/c1-14-12-17(23(29)25-13-16-8-4-7-11-20(16)30-3)21-15(2)27-28(22(21)26-14)19-10-6-5-9-18(19)24/h4-12H,13H2,1-3H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=114.052 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: 0.0640734  Sterimol/B1: 1.99391  Sterimol/B2: 3.72258  Sterimol/B3: 4.45535
  Sterimol/B4: 8.95258  Sterimol/L: 19.0184 
 
 Surface and Volume Properties
  Accessible surface: 701.235  Positive charged surface: 417.945  Negative charged surface: 278.173  Volume: 392.75
  Hydrophobic surface: 651.39  Hydrophilic surface: 49.845
 
 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.