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ENAMINE-ZINC06590831

 MMsINC code: MMs01682093
Type: Neutral
Formula: C17H22N6O3
SMILES:   O=C1N(CC(=O)N2CCN(CC2)c2ncccn2)C(=O)NC12CCCC2
InChI:   InChI=1/C17H22N6O3/c24-13(12-23-14(25)17(20-16(23)26)4-1-2-5-17)21-8-10-22(11-9-21)15-18-6-3-7-19-15/h3,6-7H,1-2,4-5,8-12H2,(H,20,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.402 g/mol  logS: -2.43218  SlogP: -0.0102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504745  Sterimol/B1: 3.33348  Sterimol/B2: 3.49391  Sterimol/B3: 3.96424
  Sterimol/B4: 4.44299  Sterimol/L: 19.1108 
 
 Surface and Volume Properties
  Accessible surface: 601.517  Positive charged surface: 463.709  Negative charged surface: 137.808  Volume: 328.875
  Hydrophobic surface: 451.048  Hydrophilic surface: 150.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.