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AURORAFEINCHEMIE-ZINC06780171

 MMsINC code: MMs00481881
Type: Ionized
Formula: C15H23N2O+
SMILES:   O=C(N1CC(CCC)C([NH3+])CC1)c1ccccc1
InChI:   InChI=1/C15H22N2O/c1-2-6-13-11-17(10-9-14(13)16)15(18)12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11,16H2,1H3/p+1/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.362 g/mol  logS: -2.87658  SlogP: 1.5593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942782  Sterimol/B1: 2.54551  Sterimol/B2: 3.52815  Sterimol/B3: 3.65648
  Sterimol/B4: 6.54095  Sterimol/L: 15.3432 
 
 Surface and Volume Properties
  Accessible surface: 505.697  Positive charged surface: 364.942  Negative charged surface: 140.755  Volume: 268
  Hydrophobic surface: 401.6  Hydrophilic surface: 104.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00481880
AURORAFEINCHEMIE-ZINC06780171