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ASINEX-ZINC00373165

 MMsINC code: MMs00125761
Type: Neutral
Formula: C16H18N2O3
SMILES:   O=C1N(CC(=O)N2CC(CCC2)C)C(=O)c2c1cccc2
InChI:   InChI=1/C16H18N2O3/c1-11-5-4-8-17(9-11)14(19)10-18-15(20)12-6-2-3-7-13(12)16(18)21/h2-3,6-7,11H,4-5,8-10H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -2.95723  SlogP: 1.5411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814804  Sterimol/B1: 2.44501  Sterimol/B2: 3.62689  Sterimol/B3: 4.19184
  Sterimol/B4: 5.87498  Sterimol/L: 15.7387 
 
 Surface and Volume Properties
  Accessible surface: 515.719  Positive charged surface: 331.621  Negative charged surface: 184.098  Volume: 273.125
  Hydrophobic surface: 388.467  Hydrophilic surface: 127.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.