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CHEMDIV-ZINC05125913

 MMsINC code: MMs00990179
Type: Neutral
Formula: C23H20ClN3O2
SMILES:   Clc1cc(ccc1OCC)C(=O)Nc1cc(ccc1C)-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H20ClN3O2/c1-3-29-21-11-10-16(12-17(21)24)23(28)27-20-13-15(9-8-14(20)2)22-25-18-6-4-5-7-19(18)26-22/h4-13H,3H2,1-2H3,(H,25,26)(H,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.885 g/mol  logS: -7.73258  SlogP: 5.84272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00920099  Sterimol/B1: 2.8126  Sterimol/B2: 3.20082  Sterimol/B3: 4.31391
  Sterimol/B4: 8.78431  Sterimol/L: 20.3899 
 
 Surface and Volume Properties
  Accessible surface: 699.031  Positive charged surface: 384.922  Negative charged surface: 314.109  Volume: 380
  Hydrophobic surface: 608.17  Hydrophilic surface: 90.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.