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PUBCHEM-ZINC06713704

 MMsINC code: MMs03847637
Type: Ionized
Formula: C16H22N3O+
SMILES:   o1cccc1C([NH+]1CCNCC1)c1ncc(cc1)CC
InChI:   InChI=1/C16H21N3O/c1-2-13-5-6-14(18-12-13)16(15-4-3-11-20-15)19-9-7-17-8-10-19/h3-6,11-12,16-17H,2,7-10H2,1H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.372 g/mol  logS: -2.23766  SlogP: 0.90997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136456  Sterimol/B1: 2.90048  Sterimol/B2: 4.71902  Sterimol/B3: 4.99712
  Sterimol/B4: 6.883  Sterimol/L: 14.2756 
 
 Surface and Volume Properties
  Accessible surface: 530.425  Positive charged surface: 394.908  Negative charged surface: 135.516  Volume: 288.25
  Hydrophobic surface: 460.013  Hydrophilic surface: 70.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03847636
PUBCHEM-ZINC06713704