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NCID-ZINC04536555

 MMsINC code: MMs02390384
Type: Neutral
Formula: C18H20N2O2
SMILES:   O=C1N(CCN(CC)CC)C(=O)c2c3c1cccc3ccc2
InChI:   InChI=1/C18H20N2O2/c1-3-19(4-2)11-12-20-17(21)14-9-5-7-13-8-6-10-15(16(13)14)18(20)22/h5-10H,3-4,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.37 g/mol  logS: -4.36492  SlogP: 2.7776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576174  Sterimol/B1: 2.42504  Sterimol/B2: 2.57197  Sterimol/B3: 4.3583
  Sterimol/B4: 7.03756  Sterimol/L: 15.0939 
 
 Surface and Volume Properties
  Accessible surface: 536.851  Positive charged surface: 342.303  Negative charged surface: 184.082  Volume: 295.625
  Hydrophobic surface: 437.018  Hydrophilic surface: 99.833
 
 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


MMs02390385
NCID-ZINC04536555