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NCID-ZINC01663892

 MMsINC code: MMs02300208
Type: Tautomer
Formula: C19H21N
SMILES:   N1(CCC(CC1)=C(c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C19H21N/c1-20-14-12-18(13-15-20)19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11H,12-15H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.384 g/mol  logS: -3.77536  SlogP: 4.03139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174055  Sterimol/B1: 3.73331  Sterimol/B2: 3.74066  Sterimol/B3: 5.83734
  Sterimol/B4: 6.3506  Sterimol/L: 12.0855 
 
 Surface and Volume Properties
  Accessible surface: 515.889  Positive charged surface: 363.817  Negative charged surface: 152.072  Volume: 288.75
  Hydrophobic surface: 512.683  Hydrophilic surface: 3.206
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02300207
NCID-ZINC01663892