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CHEMDIV-ZINC06939775

 MMsINC code: MMs01065782
Type: Neutral
Formula: C23H21ClN4O2
SMILES:   Clc1cc(NC(=O)c2c(nn(c2-n2cccc2)-c2ccc(cc2)C)C)ccc1OC
InChI:   InChI=1/C23H21ClN4O2/c1-15-6-9-18(10-7-15)28-23(27-12-4-5-13-27)21(16(2)26-28)22(29)25-17-8-11-20(30-3)19(24)14-17/h4-14H,1-3H3,(H,25,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.9 g/mol  logS: -5.55311  SlogP: 5.19414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497528  Sterimol/B1: 3.41269  Sterimol/B2: 4.70137  Sterimol/B3: 4.79938
  Sterimol/B4: 6.892  Sterimol/L: 20.2209 
 
 Surface and Volume Properties
  Accessible surface: 704.208  Positive charged surface: 396.626  Negative charged surface: 307.583  Volume: 395.625
  Hydrophobic surface: 636.376  Hydrophilic surface: 67.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.