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NCID-ZINC01583338

 MMsINC code: MMs02240210
Type: Neutral
Formula: C17H18N2O3
SMILES:   O(C)c1c2N(C)C(=O)C=C(c2cc2c1N(C)C(=O)C=C2C)C
InChI:   InChI=1/C17H18N2O3/c1-9-6-13(20)18(3)15-11(9)8-12-10(2)7-14(21)19(4)16(12)17(15)22-5/h6-8H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.342 g/mol  logS: -3.5447  SlogP: 2.4546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497992  Sterimol/B1: 1.969  Sterimol/B2: 2.81298  Sterimol/B3: 2.84259
  Sterimol/B4: 9.0329  Sterimol/L: 12.7194 
 
 Surface and Volume Properties
  Accessible surface: 482.313  Positive charged surface: 331.399  Negative charged surface: 150.913  Volume: 279.125
  Hydrophobic surface: 400.073  Hydrophilic surface: 82.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.