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CHEMDIV-ZINC04970315

 MMsINC code: MMs00975720
Type: Neutral
Formula: C25H20ClN3O
SMILES:   Clc1ccc(cc1)-c1nn(c2c1cnc1c2cc(OC)cc1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H20ClN3O/c1-15-4-9-19(12-16(15)2)29-25-21-13-20(30-3)10-11-23(21)27-14-22(25)24(28-29)17-5-7-18(26)8-6-17/h4-14H,1-3H3

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Potential Energy
Epot(MMFF94)=154.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.908 g/mol  logS: -8.1017  SlogP: 6.51954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489416  Sterimol/B1: 2.87958  Sterimol/B2: 3.19802  Sterimol/B3: 4.39244
  Sterimol/B4: 10.1653  Sterimol/L: 17.9715 
 
 Surface and Volume Properties
  Accessible surface: 677.076  Positive charged surface: 380.477  Negative charged surface: 285.567  Volume: 390.125
  Hydrophobic surface: 631.534  Hydrophilic surface: 45.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.