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PUBCHEM-ZINC06117804

 MMsINC code: MMs03546851
Type: Ionized
Formula: C15H21N2O+
SMILES:   OCCCCC1[NH2+]CCc2c1[nH]c1c2cccc1
InChI:   InChI=1/C15H20N2O/c18-10-4-3-7-14-15-12(8-9-16-14)11-5-1-2-6-13(11)17-15/h1-2,5-6,14,16-18H,3-4,7-10H2/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.346 g/mol  logS: -2.13045  SlogP: 1.58657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432933  Sterimol/B1: 2.4311  Sterimol/B2: 3.64782  Sterimol/B3: 3.98962
  Sterimol/B4: 6.12761  Sterimol/L: 15.9757 
 
 Surface and Volume Properties
  Accessible surface: 499.328  Positive charged surface: 370.181  Negative charged surface: 123.304  Volume: 256.625
  Hydrophobic surface: 396.152  Hydrophilic surface: 103.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs03546850
PUBCHEM-ZINC06117804