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AURORAFEINCHEMIE-ZINC03027921

 MMsINC code: MMs00455522
Type: Tautomer
Formula: C19H18N2O2
SMILES:   O=C(N1CCc2c1cccc2)CC(=O)N1CCc2c1cccc2
InChI:   InChI=1/C19H18N2O2/c22-18(20-11-9-14-5-1-3-7-16(14)20)13-19(23)21-12-10-15-6-2-4-8-17(15)21/h1-8H,9-13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.365 g/mol  logS: -3.62108  SlogP: 2.55504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016528  Sterimol/B1: 2.39876  Sterimol/B2: 2.50344  Sterimol/B3: 2.52573
  Sterimol/B4: 7.50862  Sterimol/L: 14.136 
 
 Surface and Volume Properties
  Accessible surface: 520.022  Positive charged surface: 325.401  Negative charged surface: 194.621  Volume: 297.875
  Hydrophobic surface: 457.72  Hydrophilic surface: 62.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00455520
AURORAFEINCHEMIE-ZINC03027921