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CHEMDIV-ZINC02926228

 MMsINC code: MMs00892464
Type: Neutral
Formula: C23H20ClN3O2
SMILES:   Clc1ccccc1CNC(=O)c1cc2ncn(c2cc1)-c1cc(ccc1OC)C
InChI:   InChI=1/C23H20ClN3O2/c1-15-7-10-22(29-2)21(11-15)27-14-26-19-12-16(8-9-20(19)27)23(28)25-13-17-5-3-4-6-18(17)24/h3-12,14H,13H2,1-2H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.885 g/mol  logS: -6.69507  SlogP: 5.19232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101756  Sterimol/B1: 2.24078  Sterimol/B2: 4.28821  Sterimol/B3: 5.6108
  Sterimol/B4: 7.45122  Sterimol/L: 18.0174 
 
 Surface and Volume Properties
  Accessible surface: 690.001  Positive charged surface: 399.903  Negative charged surface: 290.098  Volume: 381.5
  Hydrophobic surface: 614.046  Hydrophilic surface: 75.955
 
 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.