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PUBCHEM-ZINC06480115

 MMsINC code: MMs03756877
Type: Ionized
Formula: C18H23N2+
SMILES:   [NH+]12C(CCCC1c1ccc(cc1)C)c1n(CC2)ccc1
InChI:   InChI=1/C18H22N2/c1-14-7-9-15(10-8-14)16-4-2-5-18-17-6-3-11-19(17)12-13-20(16)18/h3,6-11,16,18H,2,4-5,12-13H2,1H3/p+1/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.9986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.396 g/mol  logS: -2.8669  SlogP: 3.11872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201148  Sterimol/B1: 2.64521  Sterimol/B2: 3.36333  Sterimol/B3: 5.0677
  Sterimol/B4: 6.59408  Sterimol/L: 14.5407 
 
 Surface and Volume Properties
  Accessible surface: 509.944  Positive charged surface: 352.687  Negative charged surface: 157.257  Volume: 288.25
  Hydrophobic surface: 474.846  Hydrophilic surface: 35.098
 
 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:


MMs03756876
PUBCHEM-ZINC06480115