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NCID-ZINC01628190

 MMsINC code: MMs02274017
Type: Neutral
Formula: C16H18N2O3
SMILES:   O1CCN(CC1)c1nc2c(cccc2)c(c1)C(OCC)=O
InChI:   InChI=1/C16H18N2O3/c1-2-21-16(19)13-11-15(18-7-9-20-10-8-18)17-14-6-4-3-5-12(13)14/h3-6,11H,2,7-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.331 g/mol  logS: -3.21251  SlogP: 2.2481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388477  Sterimol/B1: 1.969  Sterimol/B2: 2.89808  Sterimol/B3: 3.25162
  Sterimol/B4: 10.4655  Sterimol/L: 13.9048 
 
 Surface and Volume Properties
  Accessible surface: 534.696  Positive charged surface: 389.494  Negative charged surface: 139.244  Volume: 277.125
  Hydrophobic surface: 439.587  Hydrophilic surface: 95.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.