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PUBCHEM-ZINC03732549

 MMsINC code: MMs03061585
Type: Ionized
Formula: C15H24N+
SMILES:   [NH2+]1CCC(Cc2ccccc2)C1C(C)(C)C
InChI:   InChI=1/C15H23N/c1-15(2,3)14-13(9-10-16-14)11-12-7-5-4-6-8-12/h4-8,13-14,16H,9-11H2,1-3H3/p+1/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.364 g/mol  logS: -2.52192  SlogP: 2.22707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125018  Sterimol/B1: 1.98794  Sterimol/B2: 3.56021  Sterimol/B3: 4.73052
  Sterimol/B4: 5.51993  Sterimol/L: 13.6523 
 
 Surface and Volume Properties
  Accessible surface: 461.254  Positive charged surface: 325.828  Negative charged surface: 135.426  Volume: 256.375
  Hydrophobic surface: 383.27  Hydrophilic surface: 77.984
 
 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:


MMs03061584
PUBCHEM-ZINC03732549