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PUBCHEM-ZINC02986332

 MMsINC code: MMs02974951
Type: Neutral
Formula: C25H23ClN4O4
SMILES:   Clc1cc(ccc1OC)-c1nn(cc1C1NC(=O)NC(=C)C1C(OCC=C)=O)-c1ccccc1
InChI:   InChI=1/C25H23ClN4O4/c1-4-12-34-24(31)21-15(2)27-25(32)28-23(21)18-14-30(17-8-6-5-7-9-17)29-22(18)16-10-11-20(33-3)19(26)13-16/h4-11,13-14,21,23H,1-2,12H2,3H3,(H2,27,28,32)/t21-,23+/m1/s1

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Potential Energy
Epot(MMFF94)=102.268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.936 g/mol  logS: -6.07749  SlogP: 4.5098  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0814178  Sterimol/B1: 2.47961  Sterimol/B2: 4.38787  Sterimol/B3: 4.94206
  Sterimol/B4: 13.837  Sterimol/L: 18.0511 
 
 Surface and Volume Properties
  Accessible surface: 766.104  Positive charged surface: 418.593  Negative charged surface: 347.511  Volume: 435
  Hydrophobic surface: 550.081  Hydrophilic surface: 216.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.