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FDA-ZINC00155528

 MMsINC code: MMs01725113
Type: Ionized
Formula: C17H23N2O+
SMILES:   O(C(C)(c1ccccc1)c1ncccc1)CC[NH+](C)C
InChI:   InChI=1/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3/p+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.9873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.384 g/mol  logS: -2.36447  SlogP: 1.8177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284291  Sterimol/B1: 2.08488  Sterimol/B2: 5.20672  Sterimol/B3: 5.93437
  Sterimol/B4: 6.66065  Sterimol/L: 12.6956 
 
 Surface and Volume Properties
  Accessible surface: 523.009  Positive charged surface: 401.344  Negative charged surface: 121.665  Volume: 298.5
  Hydrophobic surface: 461.456  Hydrophilic surface: 61.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01725112
FDA-ZINC00155528