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ANALYTICONDISCOVERY-ZINC05415861

 MMsINC code: MMs00037425
Type: Neutral
Formula: C15H20N2O3
SMILES:   OC(=O)CC1CCN(CC1CC)C(=O)c1cccnc1
InChI:   InChI=1/C15H20N2O3/c1-2-11-10-17(7-5-12(11)8-14(18)19)15(20)13-4-3-6-16-9-13/h3-4,6,9,11-12H,2,5,7-8,10H2,1H3,(H,18,19)/t11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -1.39034  SlogP: 2.0446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128125  Sterimol/B1: 2.27969  Sterimol/B2: 3.15843  Sterimol/B3: 4.41993
  Sterimol/B4: 6.58022  Sterimol/L: 15.3443 
 
 Surface and Volume Properties
  Accessible surface: 476.701  Positive charged surface: 336.348  Negative charged surface: 140.353  Volume: 266.625
  Hydrophobic surface: 323.851  Hydrophilic surface: 152.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00037426
ANALYTICONDISCOVERY-ZINC05415861