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IBS-ZINC05575941

 MMsINC code: MMs01956730
Type: Ionized
Formula: C17H23N2O+
SMILES:   O=C(C([NH+]1CCC(CC1)C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H22N2O/c1-12-7-9-19(10-8-12)13(2)17(20)15-11-18-16-6-4-3-5-14(15)16/h3-6,11-13,18H,7-10H2,1-2H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.0205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.384 g/mol  logS: -3.44977  SlogP: 2.0539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058285  Sterimol/B1: 3.04259  Sterimol/B2: 3.61535  Sterimol/B3: 4.08084
  Sterimol/B4: 5.415  Sterimol/L: 16.441 
 
 Surface and Volume Properties
  Accessible surface: 526.349  Positive charged surface: 359.552  Negative charged surface: 161.368  Volume: 289.125
  Hydrophobic surface: 415.192  Hydrophilic surface: 111.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01956729
IBS-ZINC05575941