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PUBCHEM-ZINC03653154

 MMsINC code: MMs03034720
Type: Ionized
Formula: C14H20N+
SMILES:   [NH+]1(CCC(=CC1)c1ccccc1)C(C)C
InChI:   InChI=1/C14H19N/c1-12(2)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-8,12H,9-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.8723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.321 g/mol  logS: -2.43253  SlogP: 1.767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909653  Sterimol/B1: 2.27253  Sterimol/B2: 3.43337  Sterimol/B3: 3.73211
  Sterimol/B4: 4.90305  Sterimol/L: 14.4111 
 
 Surface and Volume Properties
  Accessible surface: 448.611  Positive charged surface: 312.82  Negative charged surface: 135.79  Volume: 235
  Hydrophobic surface: 383.837  Hydrophilic surface: 64.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03034719
PUBCHEM-ZINC03653154