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FDA-ZINC00968311

 MMsINC code: MMs01725406
Type: Neutral
Formula: C17H26N+
SMILES:   [NH+]1(CCCCC1)C1(CCCCC1)c1ccccc1
InChI:   InChI=1/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.402 g/mol  logS: -3.45723  SlogP: 3.2263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260061  Sterimol/B1: 3.18853  Sterimol/B2: 3.67048  Sterimol/B3: 3.67252
  Sterimol/B4: 7.50103  Sterimol/L: 12.4121 
 
 Surface and Volume Properties
  Accessible surface: 476.046  Positive charged surface: 354.973  Negative charged surface: 121.074  Volume: 279.5
  Hydrophobic surface: 464.939  Hydrophilic surface: 11.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules


MMs01725407
FDA-ZINC00968311