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PUBCHEM-ZINC05817480

 MMsINC code: MMs03396703
Type: Neutral
Formula: C16H19N3O2
SMILES:   OC(=O)C1NC(c2nc[nH]c2C1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C16H19N3O2/c1-9(2)10-3-5-11(6-4-10)14-15-12(17-8-18-15)7-13(19-14)16(20)21/h3-6,8-9,13-14,19H,7H2,1-2H3,(H,17,18)(H,20,21)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.347 g/mol  logS: -3.48741  SlogP: 2.31687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12451  Sterimol/B1: 3.32268  Sterimol/B2: 4.41122  Sterimol/B3: 5.18522
  Sterimol/B4: 6.15633  Sterimol/L: 13.2556 
 
 Surface and Volume Properties
  Accessible surface: 510.285  Positive charged surface: 353.598  Negative charged surface: 156.687  Volume: 275.25
  Hydrophobic surface: 320.324  Hydrophilic surface: 189.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.