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PUBCHEM-ZINC02016824

 MMsINC code: MMs02852713
Type: Neutral
Formula: C15H20N2
SMILES:   [nH]1cc(c2c1cccc2)C1N(C)C(CC1)(C)C
InChI:   InChI=1/C15H20N2/c1-15(2)9-8-14(17(15)3)12-10-16-13-7-5-4-6-11(12)13/h4-7,10,14,16H,8-9H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.339 g/mol  logS: -2.75303  SlogP: 3.8087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13876  Sterimol/B1: 3.18035  Sterimol/B2: 3.46713  Sterimol/B3: 4.3803
  Sterimol/B4: 4.86931  Sterimol/L: 13.7042 
 
 Surface and Volume Properties
  Accessible surface: 457.988  Positive charged surface: 308.806  Negative charged surface: 144.398  Volume: 247.25
  Hydrophobic surface: 384.664  Hydrophilic surface: 73.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02852714
PUBCHEM-ZINC02016824