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PUBCHEM-ZINC03615351

 MMsINC code: MMs03022923
Type: Ionized
Formula: C14H22N3+
SMILES:   [NH+](CCn1c2c(nc1)cc(cc2)C)(CC)CC
InChI:   InChI=1/C14H21N3/c1-4-16(5-2)8-9-17-11-15-13-10-12(3)6-7-14(13)17/h6-7,10-11H,4-5,8-9H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.351 g/mol  logS: -2.70043  SlogP: 1.53582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532207  Sterimol/B1: 2.36373  Sterimol/B2: 3.13702  Sterimol/B3: 3.57816
  Sterimol/B4: 7.56267  Sterimol/L: 14.9311 
 
 Surface and Volume Properties
  Accessible surface: 501.268  Positive charged surface: 360.629  Negative charged surface: 140.638  Volume: 261.625
  Hydrophobic surface: 414.169  Hydrophilic surface: 87.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03022922
PUBCHEM-ZINC03615351