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ASINEX-ZINC04525099

 MMsINC code: MMs00348593
Type: Ionized
Formula: C17H26NO2+
SMILES:   O(C(=O)c1ccccc1)C1(CC([NH+](CC1C)C)C)CC
InChI:   InChI=1/C17H25NO2/c1-5-17(11-14(3)18(4)12-13(17)2)20-16(19)15-9-7-6-8-10-15/h6-10,13-14H,5,11-12H2,1-4H3/p+1/t13-,14-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.4 g/mol  logS: -3.25045  SlogP: 1.9352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291024  Sterimol/B1: 2.54993  Sterimol/B2: 3.2846  Sterimol/B3: 5.21918
  Sterimol/B4: 8.22055  Sterimol/L: 12.3924 
 
 Surface and Volume Properties
  Accessible surface: 509.83  Positive charged surface: 358.504  Negative charged surface: 151.326  Volume: 300
  Hydrophobic surface: 409.866  Hydrophilic surface: 99.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00348592
ASINEX-ZINC04525099