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CHEMDIV-ZINC04928782

 MMsINC code: MMs00969116
Type: Neutral
Formula: C25H20ClN3O
SMILES:   Clc1ccc(cc1)-c1n[nH]c2c1C(N(C2=O)c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C25H20ClN3O/c1-15-3-7-18(8-4-15)24-21-22(17-9-11-19(26)12-10-17)27-28-23(21)25(30)29(24)20-13-5-16(2)6-14-20/h3-14,24H,1-2H3,(H,27,28)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.908 g/mol  logS: -7.80545  SlogP: 6.19224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124227  Sterimol/B1: 2.15178  Sterimol/B2: 2.81506  Sterimol/B3: 5.54755
  Sterimol/B4: 10.101  Sterimol/L: 17.5294 
 
 Surface and Volume Properties
  Accessible surface: 653.369  Positive charged surface: 335.521  Negative charged surface: 317.849  Volume: 387.5
  Hydrophobic surface: 550.461  Hydrophilic surface: 102.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.