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PUBCHEM-ZINC03122387

 MMsINC code: MMs02996880
Type: Neutral
Formula: C18H25N
SMILES:   N#Cc1cc2c(cc1C(C)C)C(CCC2(C)C)(C)C
InChI:   InChI=1/C18H25N/c1-12(2)14-10-16-15(9-13(14)11-19)17(3,4)7-8-18(16,5)6/h9-10,12H,7-8H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.405 g/mol  logS: -7.17729  SlogP: 5.03068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185774  Sterimol/B1: 2.3673  Sterimol/B2: 4.88033  Sterimol/B3: 4.89689
  Sterimol/B4: 6.18543  Sterimol/L: 12.0522 
 
 Surface and Volume Properties
  Accessible surface: 494.834  Positive charged surface: 319.748  Negative charged surface: 175.086  Volume: 288
  Hydrophobic surface: 319.442  Hydrophilic surface: 175.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.