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NCID-ZINC05824245

 MMsINC code: MMs02503358
Type: Tautomer
Formula: C17H18N2
SMILES:   [nH]1c2c(c3CCN4CC(\C=C/c13)C=CC4)cccc2
InChI:   InChI=1/C17H18N2/c1-2-6-16-14(5-1)15-9-11-19-10-3-4-13(12-19)7-8-17(15)18-16/h1-8,13,18H,9-12H2/b8-7-/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.345 g/mol  logS: -2.79998  SlogP: 3.22517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255439  Sterimol/B1: 3.21812  Sterimol/B2: 3.91089  Sterimol/B3: 4.01281
  Sterimol/B4: 5.4831  Sterimol/L: 11.625 
 
 Surface and Volume Properties
  Accessible surface: 421.61  Positive charged surface: 308.888  Negative charged surface: 110.205  Volume: 246.625
  Hydrophobic surface: 363.072  Hydrophilic surface: 58.538
 
 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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Parent related molecule:


MMs02503357
NCID-ZINC05824245