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IFLAB-ZINC04062491

MMsINC code: MMs02011244

Type: Neutral
Formula: C17H22N2O3
SMILES:   O(CCCNC(=O)C(=O)c1c2c(n(C)c1C)cccc2)CC
InChI:   InChI=1/C17H22N2O3/c1-4-22-11-7-10-18-17(21)16(20)15-12(2)19(3)14-9-6-5-8-13(14)15/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.3685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -3.03128  SlogP: 2.57142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295696  Sterimol/B1: 3.36583  Sterimol/B2: 3.79187  Sterimol/B3: 5.01197
  Sterimol/B4: 5.55073  Sterimol/L: 19.0191 
 
 Surface and Volume Properties
  Accessible surface: 600.171  Positive charged surface: 412.297  Negative charged surface: 184.136  Volume: 305.875
  Hydrophobic surface: 494.72  Hydrophilic surface: 105.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.