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IBS-ZINC05100949

MMsINC code: MMs01922840

Type: Neutral
Formula: C18H17N3O3
SMILES:   O=C\1N(CC=C)C(=O)NC(=O)/C/1=C\c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C18H17N3O3/c1-3-9-21-17(23)14(16(22)19-18(21)24)10-12-11-20(4-2)15-8-6-5-7-13(12)15/h3,5-8,10-11H,1,4,9H2,2H3,(H,19,22,24)/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=22.0354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.352 g/mol  logS: -3.71246  SlogP: 2.5754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850617  Sterimol/B1: 2.41536  Sterimol/B2: 2.75892  Sterimol/B3: 5.26736
  Sterimol/B4: 8.15289  Sterimol/L: 15.6332 
 
 Surface and Volume Properties
  Accessible surface: 560.602  Positive charged surface: 337.24  Negative charged surface: 218.027  Volume: 304.625
  Hydrophobic surface: 358.506  Hydrophilic surface: 202.096
 
 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.