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CHEMDIV-ZINC06743844

 MMsINC code: MMs01008502
Type: Ionized
Formula: C25H35ClNO2+
SMILES:   Clc1ccc(cc1)C(C(O)(CCCC)c1ccc(cc1)CC)C[NH+]1CCOCC1
InChI:   InChI=1/C25H34ClNO2/c1-3-5-14-25(28,22-10-6-20(4-2)7-11-22)24(19-27-15-17-29-18-16-27)21-8-12-23(26)13-9-21/h6-13,24,28H,3-5,14-19H2,1-2H3/p+1/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.013 g/mol  logS: -6.30766  SlogP: 4.29057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149099  Sterimol/B1: 2.43132  Sterimol/B2: 3.7646  Sterimol/B3: 3.80867
  Sterimol/B4: 11.5756  Sterimol/L: 14.1927 
 
 Surface and Volume Properties
  Accessible surface: 735.992  Positive charged surface: 510.973  Negative charged surface: 225.02  Volume: 435.375
  Hydrophobic surface: 647.412  Hydrophilic surface: 88.58
 
 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:


MMs01008501
CHEMDIV-ZINC06743844