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PUBCHEM-ZINC03733210

 MMsINC code: MMs03062005
Type: Ionized
Formula: C18H22N+
SMILES:   [NH2+]1CCC(CC)C1c1ccccc1-c1ccccc1
InChI:   InChI=1/C18H21N/c1-2-14-12-13-19-18(14)17-11-7-6-10-16(17)15-8-4-3-5-9-15/h3-11,14,18-19H,2,12-13H2,1H3/p+1/t14-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.381 g/mol  logS: -4.79674  SlogP: 3.4835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298545  Sterimol/B1: 2.31562  Sterimol/B2: 3.25492  Sterimol/B3: 6.11934
  Sterimol/B4: 7.85455  Sterimol/L: 11.4746 
 
 Surface and Volume Properties
  Accessible surface: 503.791  Positive charged surface: 346.618  Negative charged surface: 156.344  Volume: 282
  Hydrophobic surface: 445.946  Hydrophilic surface: 57.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03062004
PUBCHEM-ZINC03733210