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CHEMDIV-ZINC04729972

 MMsINC code: MMs00944943
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0574 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: 0.0458806  Sterimol/B1: 3.06754  Sterimol/B2: 4.33741  Sterimol/B3: 5.74749
  Sterimol/B4: 9.86566  Sterimol/L: 18.8915 
 
 Surface and Volume Properties
  Accessible surface: 717.418  Positive charged surface: 405.899  Negative charged surface: 311.519  Volume: 408.375
  Hydrophobic surface: 636.784  Hydrophilic surface: 80.634
 
 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.