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CHEMDIV-ZINC04729971

 MMsINC code: MMs00944942
Type: Neutral
Formula: C25H25ClN2O2
SMILES:   Clc1ccc(cc1)C1=NC(NC(C1)c1cccc(OCC)c1O)c1ccc(cc1)C
InChI:   InChI=1/C25H25ClN2O2/c1-3-30-23-6-4-5-20(24(23)29)22-15-21(17-11-13-19(26)14-12-17)27-25(28-22)18-9-7-16(2)8-10-18/h4-14,22,25,28-29H,3,15H2,1-2H3/t22-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.94 g/mol  logS: -6.22264  SlogP: 6.16622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168892  Sterimol/B1: 2.06603  Sterimol/B2: 6.99784  Sterimol/B3: 7.26566
  Sterimol/B4: 8.22756  Sterimol/L: 16.8392 
 
 Surface and Volume Properties
  Accessible surface: 716.444  Positive charged surface: 413.544  Negative charged surface: 302.9  Volume: 408.625
  Hydrophobic surface: 633.333  Hydrophilic surface: 83.111
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.