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CHEMBRIDGE-ZINC04802804

 MMsINC code: MMs00787158
Type: Ionized
Formula: C25H27ClNO+
SMILES:   Clc1ccccc1CC1(O)CC([NH2+]C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H26ClNO/c1-18-24(20-12-6-3-7-13-20)27-23(19-10-4-2-5-11-19)17-25(18,28)16-21-14-8-9-15-22(21)26/h2-15,18,23-24,27-28H,16-17H2,1H3/p+1/t18-,23-,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.95 g/mol  logS: -5.98416  SlogP: 4.89037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156701  Sterimol/B1: 2.21062  Sterimol/B2: 3.74878  Sterimol/B3: 5.02105
  Sterimol/B4: 10.9333  Sterimol/L: 16.9611 
 
 Surface and Volume Properties
  Accessible surface: 663.192  Positive charged surface: 368.388  Negative charged surface: 294.804  Volume: 400.25
  Hydrophobic surface: 616.501  Hydrophilic surface: 46.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00787157
CHEMBRIDGE-ZINC04802804