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CHEMBRIDGE-ZINC03957652

 MMsINC code: MMs00757846
Type: Neutral
Formula: C17H18N4O2
SMILES:   O(C)c1ccc(cc1NC(=O)CCC)-c1nc2n(c1)C=CC=N2
InChI:   InChI=1/C17H18N4O2/c1-3-5-16(22)19-13-10-12(6-7-15(13)23-2)14-11-21-9-4-8-18-17(21)20-14/h4,6-11H,3,5H2,1-2H3,(H,19,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.357 g/mol  logS: -4.4351  SlogP: 3.4839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163039  Sterimol/B1: 2.48522  Sterimol/B2: 2.69627  Sterimol/B3: 2.99741
  Sterimol/B4: 9.9707  Sterimol/L: 16.6624 
 
 Surface and Volume Properties
  Accessible surface: 581.845  Positive charged surface: 408.039  Negative charged surface: 173.806  Volume: 299.5
  Hydrophobic surface: 423.217  Hydrophilic surface: 158.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.