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AURORAFEINCHEMIE-ZINC06780175

 MMsINC code: MMs00481888
Type: Neutral
Formula: C20H24N2O
SMILES:   O=C(N1CC(Cc2ccc(cc2)C)C(N)CC1)c1ccccc1
InChI:   InChI=1/C20H24N2O/c1-15-7-9-16(10-8-15)13-18-14-22(12-11-19(18)21)20(23)17-5-3-2-4-6-17/h2-10,18-19H,11-14,21H2,1H3/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.425 g/mol  logS: -3.84661  SlogP: 3.02709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888371  Sterimol/B1: 2.57525  Sterimol/B2: 3.48623  Sterimol/B3: 3.72535
  Sterimol/B4: 8.0543  Sterimol/L: 16.4591 
 
 Surface and Volume Properties
  Accessible surface: 569.503  Positive charged surface: 360.124  Negative charged surface: 209.379  Volume: 319.375
  Hydrophobic surface: 497  Hydrophilic surface: 72.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00481889
AURORAFEINCHEMIE-ZINC06780175