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CHEMDIV-ZINC04729412

 MMsINC code: MMs00944635
Type: Neutral
Formula: C24H23ClN2O2
SMILES:   Clc1ccc(cc1)C1NC(CC(=N1)c1ccc(OCC)cc1)c1ccccc1O
InChI:   InChI=1/C24H23ClN2O2/c1-2-29-19-13-9-16(10-14-19)21-15-22(20-5-3-4-6-23(20)28)27-24(26-21)17-7-11-18(25)12-8-17/h3-14,22,24,27-28H,2,15H2,1H3/t22-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.913 g/mol  logS: -5.74872  SlogP: 5.8578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587584  Sterimol/B1: 3.35406  Sterimol/B2: 4.49982  Sterimol/B3: 6.7098
  Sterimol/B4: 8.79937  Sterimol/L: 16.6536 
 
 Surface and Volume Properties
  Accessible surface: 688.313  Positive charged surface: 385.503  Negative charged surface: 302.809  Volume: 392.625
  Hydrophobic surface: 600.825  Hydrophilic surface: 87.488
 
 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.