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PUBCHEM-ZINC02017658

 MMsINC code: MMs02853387
Type: Neutral
Formula: C19H21NO
SMILES:   Oc1cc2c(C3NCCCC3C2c2ccc(cc2)C)cc1
InChI:   InChI=1/C19H21NO/c1-12-4-6-13(7-5-12)18-16-3-2-10-20-19(16)15-9-8-14(21)11-17(15)18/h4-9,11,16,18-21H,2-3,10H2,1H3/t16-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.383 g/mol  logS: -3.69239  SlogP: 3.98232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.255625  Sterimol/B1: 2.7881  Sterimol/B2: 3.03687  Sterimol/B3: 5.04645
  Sterimol/B4: 7.13905  Sterimol/L: 13.0327 
 
 Surface and Volume Properties
  Accessible surface: 502.652  Positive charged surface: 356.591  Negative charged surface: 146.061  Volume: 286.625
  Hydrophobic surface: 434.534  Hydrophilic surface: 68.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02853388
PUBCHEM-ZINC02017658