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NCID-ZINC01620729

 MMsINC code: MMs02268806
Type: Neutral
Formula: C15H20N2O2
SMILES:   O(C(=O)c1c2c([nH]c1)cccc2)CCN(CC)CC
InChI:   InChI=1/C15H20N2O2/c1-3-17(4-2)9-10-19-15(18)13-11-16-14-8-6-5-7-12(13)14/h5-8,11,16H,3-4,9-10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -2.60882  SlogP: 2.6665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940694  Sterimol/B1: 2.11367  Sterimol/B2: 2.95071  Sterimol/B3: 5.22596
  Sterimol/B4: 5.98207  Sterimol/L: 15.0829 
 
 Surface and Volume Properties
  Accessible surface: 516.86  Positive charged surface: 339.257  Negative charged surface: 171.574  Volume: 268.125
  Hydrophobic surface: 392.482  Hydrophilic surface: 124.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02268807
NCID-ZINC01620729