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CHEMDIV-ZINC06916543

 MMsINC code: MMs01061507
Type: Neutral
Formula: C23H21ClN4O2
SMILES:   Clc1ccc(NC(=O)C(N2c3n(nc(c3C(=CC2=O)c2ccccc2)C)C)C)cc1
InChI:   InChI=1/C23H21ClN4O2/c1-14-21-19(16-7-5-4-6-8-16)13-20(29)28(23(21)27(3)26-14)15(2)22(30)25-18-11-9-17(24)10-12-18/h4-13,15H,1-3H3,(H,25,30)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.9 g/mol  logS: -5.89932  SlogP: 4.36391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999932  Sterimol/B1: 2.35143  Sterimol/B2: 4.102  Sterimol/B3: 6.01091
  Sterimol/B4: 6.72911  Sterimol/L: 18.5987 
 
 Surface and Volume Properties
  Accessible surface: 675.095  Positive charged surface: 365.387  Negative charged surface: 309.709  Volume: 389.25
  Hydrophobic surface: 593.734  Hydrophilic surface: 81.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.