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PUBCHEM-ZINC02016826

 MMsINC code: MMs02852715
Type: Neutral
Formula: C16H22N2
SMILES:   [nH]1cc(c2c1cccc2)C1N(CC)C(CC1)(C)C
InChI:   InChI=1/C16H22N2/c1-4-18-15(9-10-16(18,2)3)13-11-17-14-8-6-5-7-12(13)14/h5-8,11,15,17H,4,9-10H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.366 g/mol  logS: -3.08024  SlogP: 4.1988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205148  Sterimol/B1: 2.44711  Sterimol/B2: 2.49898  Sterimol/B3: 5.57963
  Sterimol/B4: 6.54174  Sterimol/L: 13.7788 
 
 Surface and Volume Properties
  Accessible surface: 471.072  Positive charged surface: 312.091  Negative charged surface: 156.205  Volume: 265.625
  Hydrophobic surface: 380.911  Hydrophilic surface: 90.161
 
 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


MMs02852716
PUBCHEM-ZINC02016826