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NCID-ZINC01655831

MMsINC code: MMs02294402

Type: Neutral
Formula: C18H22N2O3
SMILES:   O(C(=O)C1N(CCCC1)C(=O)Cc1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C18H22N2O3/c1-2-23-18(22)16-9-5-6-10-20(16)17(21)11-13-12-19-15-8-4-3-7-14(13)15/h3-4,7-8,12,16,19H,2,5-6,9-11H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.5043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.385 g/mol  logS: -3.26592  SlogP: 2.65457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189579  Sterimol/B1: 2.36223  Sterimol/B2: 4.44917  Sterimol/B3: 4.64664
  Sterimol/B4: 10.2615  Sterimol/L: 13.5011 
 
 Surface and Volume Properties
  Accessible surface: 579.277  Positive charged surface: 404.224  Negative charged surface: 171.291  Volume: 309.75
  Hydrophobic surface: 477.134  Hydrophilic surface: 102.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.