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ANALYTICONDISCOVERY-ZINC04236387

 MMsINC code: MMs00032203
Type: Neutral
Formula: C19H18N4O3
SMILES:   O=C1N(c2ccc(cc2)C)C(=O)NC2C1N(CC2)C(=O)c1cccnc1
InChI:   InChI=1/C19H18N4O3/c1-12-4-6-14(7-5-12)23-18(25)16-15(21-19(23)26)8-10-22(16)17(24)13-3-2-9-20-11-13/h2-7,9,11,15-16H,8,10H2,1H3,(H,21,26)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.378 g/mol  logS: -3.25922  SlogP: 1.72952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101932  Sterimol/B1: 2.48014  Sterimol/B2: 3.20913  Sterimol/B3: 4.51551
  Sterimol/B4: 7.36745  Sterimol/L: 17.1366 
 
 Surface and Volume Properties
  Accessible surface: 570.117  Positive charged surface: 370.912  Negative charged surface: 199.205  Volume: 320.125
  Hydrophobic surface: 442.371  Hydrophilic surface: 127.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.