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NCID-ZINC01614477

 MMsINC code: MMs02264309
Type: Neutral
Formula: C17H22N6O
SMILES:   O(C)c1ccc(Nc2ncnc3[nH]cnc23)cc1CN(CC)CC
InChI:   InChI=1/C17H22N6O/c1-4-23(5-2)9-12-8-13(6-7-14(12)24-3)22-17-15-16(19-10-18-15)20-11-21-17/h6-8,10-11H,4-5,9H2,1-3H3,(H2,18,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.404 g/mol  logS: -3.97977  SlogP: 3.2133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0737599  Sterimol/B1: 2.27587  Sterimol/B2: 3.46481  Sterimol/B3: 3.86545
  Sterimol/B4: 8.73792  Sterimol/L: 16.9121 
 
 Surface and Volume Properties
  Accessible surface: 590.751  Positive charged surface: 479.346  Negative charged surface: 111.405  Volume: 320.875
  Hydrophobic surface: 417.224  Hydrophilic surface: 173.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02264310
NCID-ZINC01614477