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PUBCHEM-ZINC02006290

 MMsINC code: MMs02846412
Type: Neutral
Formula: C20H24N2O
SMILES:   O=C1N(c2c(cccc2)C1c1ccccc1)CCN(CC)CC
InChI:   InChI=1/C20H24N2O/c1-3-21(4-2)14-15-22-18-13-9-8-12-17(18)19(20(22)23)16-10-6-5-7-11-16/h5-13,19H,3-4,14-15H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -3.85962  SlogP: 3.5069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101639  Sterimol/B1: 3.8433  Sterimol/B2: 4.01899  Sterimol/B3: 5.42112
  Sterimol/B4: 5.84185  Sterimol/L: 15.0159 
 
 Surface and Volume Properties
  Accessible surface: 580.179  Positive charged surface: 372.46  Negative charged surface: 207.719  Volume: 327.375
  Hydrophobic surface: 502.218  Hydrophilic surface: 77.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02846413
PUBCHEM-ZINC02006290