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CHEMBRIDGE-ZINC02902184

 MMsINC code: MMs00739380
Type: Ionized
Formula: C17H24NO+
SMILES:   O(CCC[NH2+]CCCC)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H23NO/c1-2-3-11-18-12-6-13-19-17-10-9-15-7-4-5-8-16(15)14-17/h4-5,7-10,14,18H,2-3,6,11-13H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.385 g/mol  logS: -4.30166  SlogP: 2.9722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00999345  Sterimol/B1: 2.38151  Sterimol/B2: 2.38621  Sterimol/B3: 3.67858
  Sterimol/B4: 4.72305  Sterimol/L: 21.0925 
 
 Surface and Volume Properties
  Accessible surface: 579.792  Positive charged surface: 412.942  Negative charged surface: 155.472  Volume: 292.75
  Hydrophobic surface: 516.269  Hydrophilic surface: 63.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs00739379
CHEMBRIDGE-ZINC02902184