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PUBCHEM-ZINC04695050

 MMsINC code: MMs03158327
Type: Neutral
Formula: C20H21NO
SMILES:   OCCN(Cc1c2c(ccc1)cccc2)Cc1ccccc1
InChI:   InChI=1/C20H21NO/c22-14-13-21(15-17-7-2-1-3-8-17)16-19-11-6-10-18-9-4-5-12-20(18)19/h1-12,22H,13-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.394 g/mol  logS: -4.69957  SlogP: 4.3671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.324159  Sterimol/B1: 2.47237  Sterimol/B2: 2.99746  Sterimol/B3: 6.18849
  Sterimol/B4: 6.99711  Sterimol/L: 13.4666 
 
 Surface and Volume Properties
  Accessible surface: 532.731  Positive charged surface: 331.031  Negative charged surface: 195.581  Volume: 308.125
  Hydrophobic surface: 486.444  Hydrophilic surface: 46.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs03158328
PUBCHEM-ZINC04695050