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ASINEX-ZINC04975490

 MMsINC code: MMs00419706
Type: Neutral
Formula: C16H22N2O2
SMILES:   O=C1N(CC(C1)C(=O)NC(CCC)C)c1ccccc1
InChI:   InChI=1/C16H22N2O2/c1-3-7-12(2)17-16(20)13-10-15(19)18(11-13)14-8-5-4-6-9-14/h4-6,8-9,12-13H,3,7,10-11H2,1-2H3,(H,17,20)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -2.8122  SlogP: 2.3443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108145  Sterimol/B1: 2.52603  Sterimol/B2: 3.14792  Sterimol/B3: 4.83539
  Sterimol/B4: 6.83207  Sterimol/L: 15.2588 
 
 Surface and Volume Properties
  Accessible surface: 535.724  Positive charged surface: 349.939  Negative charged surface: 185.784  Volume: 282.375
  Hydrophobic surface: 426.996  Hydrophilic surface: 108.728
 
 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: no related molecules available.