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PEPTECH-ZINC04222927

MMsINC code: MMs02616961

Type: Neutral
Formula: C16H22N2O4
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1(Cc1cccnc1)C(O)=O
InChI:   InChI=1/C16H22N2O4/c1-15(2,3)22-14(21)18-9-5-7-16(18,13(19)20)10-12-6-4-8-17-11-12/h4,6,8,11H,5,7,9-10H2,1-3H3,(H,19,20)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.8994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -1.83502  SlogP: 2.47837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231755  Sterimol/B1: 2.62513  Sterimol/B2: 4.84972  Sterimol/B3: 5.30378
  Sterimol/B4: 6.3823  Sterimol/L: 12.1105 
 
 Surface and Volume Properties
  Accessible surface: 509.824  Positive charged surface: 358.913  Negative charged surface: 150.911  Volume: 296.375
  Hydrophobic surface: 366.989  Hydrophilic surface: 142.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02616962
PEPTECH-ZINC04222927