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AURORAFEINCHEMIE-ZINC06780179

 MMsINC code: MMs00481896
Type: Neutral
Formula: C20H24N2O2
SMILES:   O(C)c1cc(ccc1)CC1CN(CCC1N)C(=O)c1ccccc1
InChI:   InChI=1/C20H24N2O2/c1-24-18-9-5-6-15(13-18)12-17-14-22(11-10-19(17)21)20(23)16-7-3-2-4-8-16/h2-9,13,17,19H,10-12,14,21H2,1H3/t17-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.424 g/mol  logS: -3.42307  SlogP: 2.72727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10751  Sterimol/B1: 2.165  Sterimol/B2: 2.37315  Sterimol/B3: 5.43652
  Sterimol/B4: 8.16916  Sterimol/L: 16.0712 
 
 Surface and Volume Properties
  Accessible surface: 588.083  Positive charged surface: 393.138  Negative charged surface: 194.945  Volume: 328.5
  Hydrophobic surface: 505.116  Hydrophilic surface: 82.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00481897
AURORAFEINCHEMIE-ZINC06780179