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VITASM-ZINC04635266

 MMsINC code: MMs03954322
Type: Neutral
Formula: C18H19N3O2
SMILES:   OC=1CC(CC(=O)C=1\C=N/CCc1nc[nH]c1)c1ccccc1
InChI:   InChI=1/C18H19N3O2/c22-17-8-14(13-4-2-1-3-5-13)9-18(23)16(17)11-19-7-6-15-10-20-12-21-15/h1-5,10-12,14,22H,6-9H2,(H,20,21)/b19-11+/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=3.10483e+08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.369 g/mol  logS: -2.44182  SlogP: 2.98177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0468136  Sterimol/B1: 3.00431  Sterimol/B2: 3.19676  Sterimol/B3: 3.6125
  Sterimol/B4: 4.65863  Sterimol/L: 19.711 
 
 Surface and Volume Properties
  Accessible surface: 584.894  Positive charged surface: 393.444  Negative charged surface: 191.45  Volume: 301.5
  Hydrophobic surface: 431.438  Hydrophilic surface: 153.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03954323
VITASM-ZINC04635266