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ANALYTICONDISCOVERY-ZINC03839758

 MMsINC code: MMs00026768
Type: Neutral
Formula: C17H22N4O3
SMILES:   O=C1N2C(CCC2)C(=O)N2C1CC(NC(=O)c1n(ccc1)C)CC2
InChI:   InChI=1/C17H22N4O3/c1-19-7-2-4-12(19)15(22)18-11-6-9-21-14(10-11)17(24)20-8-3-5-13(20)16(21)23/h2,4,7,11,13-14H,3,5-6,8-10H2,1H3,(H,18,22)/t11-,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.388 g/mol  logS: -1.40792  SlogP: 0.4783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090984  Sterimol/B1: 3.98728  Sterimol/B2: 4.10095  Sterimol/B3: 4.25428
  Sterimol/B4: 5.6553  Sterimol/L: 16.5187 
 
 Surface and Volume Properties
  Accessible surface: 557.891  Positive charged surface: 393.945  Negative charged surface: 163.946  Volume: 309.125
  Hydrophobic surface: 438.038  Hydrophilic surface: 119.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.