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PUBCHEM-ZINC02019260

 MMsINC code: MMs02854920
Type: Neutral
Formula: C20H22N2O
SMILES:   O(Cc1ccccc1)c1cc2c([nH]cc2C2N(CCC2)C)cc1
InChI:   InChI=1/C20H22N2O/c1-22-11-5-8-20(22)18-13-21-19-10-9-16(12-17(18)19)23-14-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,20-21H,5,8,11,14H2,1H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.409 g/mol  logS: -3.91689  SlogP: 4.8755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738618  Sterimol/B1: 2.21994  Sterimol/B2: 3.14076  Sterimol/B3: 5.64787
  Sterimol/B4: 6.94238  Sterimol/L: 16.9588 
 
 Surface and Volume Properties
  Accessible surface: 593.049  Positive charged surface: 400.695  Negative charged surface: 188.004  Volume: 319
  Hydrophobic surface: 537.501  Hydrophilic surface: 55.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02854921
PUBCHEM-ZINC02019260