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AURORAFEINCHEMIE-ZINC06780173

 MMsINC code: MMs00481884
Type: Neutral
Formula: C20H24N2O
SMILES:   O=C(N1CC(Cc2ccccc2C)C(N)CC1)c1ccccc1
InChI:   InChI=1/C20H24N2O/c1-15-7-5-6-10-17(15)13-18-14-22(12-11-19(18)21)20(23)16-8-3-2-4-9-16/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)=86.901 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: 0.138843  Sterimol/B1: 2.07136  Sterimol/B2: 4.95915  Sterimol/B3: 5.26504
  Sterimol/B4: 6.23331  Sterimol/L: 15.0632 
 
 Surface and Volume Properties
  Accessible surface: 564.692  Positive charged surface: 346.565  Negative charged surface: 218.127  Volume: 321.25
  Hydrophobic surface: 490.749  Hydrophilic surface: 73.943
 
 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


MMs00481885
AURORAFEINCHEMIE-ZINC06780173