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PUBCHEM-ZINC06580049

 MMsINC code: MMs03806853
Type: Neutral
Formula: C20H21NO
SMILES:   OC(CCNCc1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H21NO/c22-20(12-13-21-15-16-6-2-1-3-7-16)19-11-10-17-8-4-5-9-18(17)14-19/h1-11,14,20-22H,12-13,15H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.394 g/mol  logS: -4.77039  SlogP: 4.415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692115  Sterimol/B1: 2.30132  Sterimol/B2: 3.39438  Sterimol/B3: 5.12106
  Sterimol/B4: 5.32056  Sterimol/L: 18.3986 
 
 Surface and Volume Properties
  Accessible surface: 589.349  Positive charged surface: 344.409  Negative charged surface: 234.125  Volume: 310.625
  Hydrophobic surface: 531.959  Hydrophilic surface: 57.39
 
 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


MMs03806854
PUBCHEM-ZINC06580049