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PUBCHEM-ZINC01995376

 MMsINC code: MMs02838598
Type: Neutral
Formula: C18H19NO
SMILES:   OC1(c2c(C=Cc3c1cccc3)cccc2)C(CN)C
InChI:   InChI=1/C18H19NO/c1-13(12-19)18(20)16-8-4-2-6-14(16)10-11-15-7-3-5-9-17(15)18/h2-11,13,20H,12,19H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.356 g/mol  logS: -3.62048  SlogP: 3.3126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.423911  Sterimol/B1: 2.61725  Sterimol/B2: 3.91564  Sterimol/B3: 4.52617
  Sterimol/B4: 7.50188  Sterimol/L: 11.6176 
 
 Surface and Volume Properties
  Accessible surface: 474.93  Positive charged surface: 302.354  Negative charged surface: 172.576  Volume: 272.25
  Hydrophobic surface: 382.952  Hydrophilic surface: 91.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02838599
PUBCHEM-ZINC01995376