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PUBCHEM-ZINC02017600

 MMsINC code: MMs02853350
Type: Neutral
Formula: C15H18N2
SMILES:   [nH]1cc(c2c1cccc2)CC(N(CC#C)C)C
InChI:   InChI=1/C15H18N2/c1-4-9-17(3)12(2)10-13-11-16-15-8-6-5-7-14(13)15/h1,5-8,11-12,16H,9-10H2,2-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.323 g/mol  logS: -2.85356  SlogP: 2.66388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089211  Sterimol/B1: 2.38796  Sterimol/B2: 2.72312  Sterimol/B3: 4.39972
  Sterimol/B4: 6.42994  Sterimol/L: 15.2244 
 
 Surface and Volume Properties
  Accessible surface: 475.645  Positive charged surface: 282.856  Negative charged surface: 188.552  Volume: 250
  Hydrophobic surface: 393.373  Hydrophilic surface: 82.272
 
 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


MMs02853351
PUBCHEM-ZINC02017600