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CHEMDIV-ZINC06743849

 MMsINC code: MMs01008507
Type: Ionized
Formula: C25H35ClNO2+
SMILES:   Clc1ccc(cc1)C(C(O)(CC(C)C)c1ccc(cc1)CC)C[NH+]1CCOCC1
InChI:   InChI=1/C25H34ClNO2/c1-4-20-5-9-22(10-6-20)25(28,17-19(2)3)24(18-27-13-15-29-16-14-27)21-7-11-23(26)12-8-21/h5-12,19,24,28H,4,13-18H2,1-3H3/p+1/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.88 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.013 g/mol  logS: -6.30766  SlogP: 4.14647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177489  Sterimol/B1: 2.57232  Sterimol/B2: 3.82474  Sterimol/B3: 3.85186
  Sterimol/B4: 10.1663  Sterimol/L: 15.6606 
 
 Surface and Volume Properties
  Accessible surface: 710.552  Positive charged surface: 492.274  Negative charged surface: 218.277  Volume: 435.25
  Hydrophobic surface: 614.454  Hydrophilic surface: 96.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01008506
CHEMDIV-ZINC06743849