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ASINEX-ZINC04525098

 MMsINC code: MMs00348591
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)=52.6808 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: 0.264018  Sterimol/B1: 2.43485  Sterimol/B2: 4.13533  Sterimol/B3: 4.30556
  Sterimol/B4: 8.19701  Sterimol/L: 12.6738 
 
 Surface and Volume Properties
  Accessible surface: 521.689  Positive charged surface: 361.175  Negative charged surface: 160.515  Volume: 300.625
  Hydrophobic surface: 420.829  Hydrophilic surface: 100.86
 
 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:


MMs00348590
ASINEX-ZINC04525098