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CHEMDIV-ZINC04992540

 MMsINC code: MMs00977592
Type: Neutral
Formula: C17H18N4O3
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)N1CCN(CC1)C)cccc2
InChI:   InChI=1/C17H18N4O3/c1-19-6-8-20(9-7-19)15(22)11-21-16-12-4-2-3-5-14(12)24-17(23)13(16)10-18-21/h2-5,10H,6-9,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.356 g/mol  logS: -3.10372  SlogP: 1.1231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723777  Sterimol/B1: 3.44935  Sterimol/B2: 3.89686  Sterimol/B3: 5.22152
  Sterimol/B4: 5.928  Sterimol/L: 15.4421 
 
 Surface and Volume Properties
  Accessible surface: 540.878  Positive charged surface: 384.841  Negative charged surface: 156.037  Volume: 302.75
  Hydrophobic surface: 430.101  Hydrophilic surface: 110.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00977593
CHEMDIV-ZINC04992540