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PUBCHEM-ZINC01844037

 MMsINC code: MMs02822954
Type: Neutral
Formula: C18H19N
SMILES:   N1(C2Cc3c(cc(cc3)C)-c3c2c(CC1)ccc3)C
InChI:   InChI=1/C18H19N/c1-12-6-7-14-11-17-18-13(8-9-19(17)2)4-3-5-15(18)16(14)10-12/h3-7,10,17H,8-9,11H2,1-2H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.357 g/mol  logS: -4.52437  SlogP: 3.84256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405753  Sterimol/B1: 2.68992  Sterimol/B2: 3.50612  Sterimol/B3: 4.90327
  Sterimol/B4: 5.67677  Sterimol/L: 13.2924 
 
 Surface and Volume Properties
  Accessible surface: 471.35  Positive charged surface: 317.931  Negative charged surface: 143.985  Volume: 263.875
  Hydrophobic surface: 468.973  Hydrophilic surface: 2.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02822955
PUBCHEM-ZINC01844037