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PUBCHEM-ZINC03609180

 MMsINC code: MMs03021238
Type: Neutral
Formula: C14H24N2
SMILES:   Nc1ccc(cc1)C(C(CC)C)CN(C)C
InChI:   InChI=1/C14H24N2/c1-5-11(2)14(10-16(3)4)12-6-8-13(15)9-7-12/h6-9,11,14H,5,10,15H2,1-4H3/t11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.36 g/mol  logS: -2.78611  SlogP: 2.9601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241891  Sterimol/B1: 2.31109  Sterimol/B2: 3.50498  Sterimol/B3: 3.85236
  Sterimol/B4: 9.7671  Sterimol/L: 11.6413 
 
 Surface and Volume Properties
  Accessible surface: 474.14  Positive charged surface: 373.895  Negative charged surface: 100.245  Volume: 254.125
  Hydrophobic surface: 371.385  Hydrophilic surface: 102.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03021239
PUBCHEM-ZINC03609180