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CHEMDIV-ZINC04786718

 MMsINC code: MMs00953587
Type: Neutral
Formula: C25H21ClN4O2
SMILES:   Clc1ccc(NC(=O)C=2C(n3c4c(nc3NC=2C)cccc4)c2cc(OC)ccc2)cc1
InChI:   InChI=1/C25H21ClN4O2/c1-15-22(24(31)28-18-12-10-17(26)11-13-18)23(16-6-5-7-19(14-16)32-2)30-21-9-4-3-8-20(21)29-25(30)27-15/h3-14,23H,1-2H3,(H,27,29)(H,28,31)/t23-/m1/s1

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Potential Energy
Epot(MMFF94)=96.8908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.922 g/mol  logS: -7.38295  SlogP: 5.7214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149967  Sterimol/B1: 2.2106  Sterimol/B2: 3.85812  Sterimol/B3: 5.50523
  Sterimol/B4: 11.2748  Sterimol/L: 18.7263 
 
 Surface and Volume Properties
  Accessible surface: 694.865  Positive charged surface: 383.889  Negative charged surface: 310.975  Volume: 410.625
  Hydrophobic surface: 603.415  Hydrophilic surface: 91.45
 
 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.