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PUBCHEM-ZINC05651189

 MMsINC code: MMs03337469
Type: Ionized
Formula: C15H21N2+
SMILES:   [NH+]1(C)C(CCC1CC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C15H20N2/c1-3-11-8-9-15(17(11)2)13-10-16-14-7-5-4-6-12(13)14/h4-7,10-11,15-16H,3,8-9H2,1-2H3/p+1/t11-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.347 g/mol  logS: -2.6032  SlogP: 2.3916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150449  Sterimol/B1: 2.46569  Sterimol/B2: 3.5489  Sterimol/B3: 4.93581
  Sterimol/B4: 5.35902  Sterimol/L: 13.8655 
 
 Surface and Volume Properties
  Accessible surface: 469.594  Positive charged surface: 328.657  Negative charged surface: 136.067  Volume: 254.25
  Hydrophobic surface: 388.196  Hydrophilic surface: 81.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03337468
PUBCHEM-ZINC05651189