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ANALYTICONDISCOVERY-ZINC08297777

 MMsINC code: MMs00039975
Type: Neutral
Formula: C18H18N4O3
SMILES:   O=C1Nc2c(cccc2)C(=O)N2C1CC(NC(=O)c1n(ccc1)C)C2
InChI:   InChI=1/C18H18N4O3/c1-21-8-4-7-14(21)16(23)19-11-9-15-17(24)20-13-6-3-2-5-12(13)18(25)22(15)10-11/h2-8,11,15H,9-10H2,1H3,(H,19,23)(H,20,24)/t11-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.367 g/mol  logS: -2.55718  SlogP: 1.3495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266524  Sterimol/B1: 2.25934  Sterimol/B2: 3.12582  Sterimol/B3: 3.58898
  Sterimol/B4: 6.82159  Sterimol/L: 18.2268 
 
 Surface and Volume Properties
  Accessible surface: 569.474  Positive charged surface: 356.358  Negative charged surface: 213.115  Volume: 311.125
  Hydrophobic surface: 418.995  Hydrophilic surface: 150.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.