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PUBCHEM-ZINC02955023

 MMsINC code: MMs02966317
Type: Neutral
Formula: C25H22ClN3O3
SMILES:   Clc1ccccc1NC(=O)C/1=Cc2c(O\C\1=N\c1cc(ccc1)CC)c(ncc2CO)C
InChI:   InChI=1/C25H22ClN3O3/c1-3-16-7-6-8-18(11-16)28-25-20(24(31)29-22-10-5-4-9-21(22)26)12-19-17(14-30)13-27-15(2)23(19)32-25/h4-13,30H,3,14H2,1-2H3,(H,29,31)/b28-25+

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Potential Energy
Epot(MMFF94)=162.105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.922 g/mol  logS: -7.24535  SlogP: 5.50919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072586  Sterimol/B1: 2.57126  Sterimol/B2: 3.41975  Sterimol/B3: 5.22554
  Sterimol/B4: 8.49327  Sterimol/L: 15.4636 
 
 Surface and Volume Properties
  Accessible surface: 662.052  Positive charged surface: 400.571  Negative charged surface: 261.481  Volume: 410.5
  Hydrophobic surface: 536.601  Hydrophilic surface: 125.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.