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IFLAB-ZINC02719656

 MMsINC code: MMs02001402
Type: Neutral
Formula: C18H23N7O
SMILES:   O(C)c1ccc(N2CCN(CC2)CCNc2ncnc3[nH]cnc23)cc1
InChI:   InChI=1/C18H23N7O/c1-26-15-4-2-14(3-5-15)25-10-8-24(9-11-25)7-6-19-17-16-18(21-12-20-16)23-13-22-17/h2-5,12-13H,6-11H2,1H3,(H2,19,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.43 g/mol  logS: -3.39852  SlogP: 1.5956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309251  Sterimol/B1: 2.44602  Sterimol/B2: 4.4643  Sterimol/B3: 4.61014
  Sterimol/B4: 4.68371  Sterimol/L: 21.6773 
 
 Surface and Volume Properties
  Accessible surface: 634.576  Positive charged surface: 525.388  Negative charged surface: 109.188  Volume: 338.75
  Hydrophobic surface: 477.212  Hydrophilic surface: 157.364
 
 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


MMs02001403
IFLAB-ZINC02719656