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IBS-ZINC02424773

 MMsINC code: MMs01859704
Type: Neutral
Formula: C17H22N4O2
SMILES:   O(C)c1cc2c3ncnc(NCCCOC(C)C)c3[nH]c2cc1
InChI:   InChI=1/C17H22N4O2/c1-11(2)23-8-4-7-18-17-16-15(19-10-20-17)13-9-12(22-3)5-6-14(13)21-16/h5-6,9-11,21H,4,7-8H2,1-3H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.389 g/mol  logS: -3.55005  SlogP: 3.3467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164988  Sterimol/B1: 2.50136  Sterimol/B2: 2.83598  Sterimol/B3: 4.15686
  Sterimol/B4: 7.15536  Sterimol/L: 21.2362 
 
 Surface and Volume Properties
  Accessible surface: 618.97  Positive charged surface: 459.685  Negative charged surface: 153.028  Volume: 310.125
  Hydrophobic surface: 454.978  Hydrophilic surface: 163.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.