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NCID-ZINC04822847

 MMsINC code: MMs02409775
Type: Neutral
Formula: C17H19N3O4
SMILES:   O(C)C1Nc2c(ccc(C)c2O)C(=O)N2C1CC(=C2)\C=C\C(=O)N
InChI:   InChI=1/C17H19N3O4/c1-9-3-5-11-14(15(9)22)19-16(24-2)12-7-10(4-6-13(18)21)8-20(12)17(11)23/h3-6,8,12,16,19,22H,7H2,1-2H3,(H2,18,21)/b6-4+/t12-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=150.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.356 g/mol  logS: -2.28951  SlogP: 1.23852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.091782  Sterimol/B1: 2.54105  Sterimol/B2: 4.66386  Sterimol/B3: 4.80361
  Sterimol/B4: 5.16214  Sterimol/L: 17.0194 
 
 Surface and Volume Properties
  Accessible surface: 562.753  Positive charged surface: 370.392  Negative charged surface: 192.362  Volume: 303.5
  Hydrophobic surface: 365.101  Hydrophilic surface: 197.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.