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PUBCHEM-ZINC05817572

 MMsINC code: MMs03396852
Type: Neutral
Formula: C17H22N4O2
SMILES:   OC(=O)C1NC(c2nc[nH]c2C1)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C17H22N4O2/c1-3-21(4-2)12-7-5-11(6-8-12)15-16-13(18-10-19-16)9-14(20-15)17(22)23/h5-8,10,14-15,20H,3-4,9H2,1-2H3,(H,18,19)(H,22,23)/t14-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.389 g/mol  logS: -2.56488  SlogP: 2.03967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104744  Sterimol/B1: 2.17839  Sterimol/B2: 3.49848  Sterimol/B3: 4.95913
  Sterimol/B4: 6.61246  Sterimol/L: 14.5983 
 
 Surface and Volume Properties
  Accessible surface: 557.56  Positive charged surface: 416.452  Negative charged surface: 141.108  Volume: 305.875
  Hydrophobic surface: 359.842  Hydrophilic surface: 197.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.