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CHEMDIV-ZINC03647783

 MMsINC code: MMs00913695
Type: Neutral
Formula: C18H22N6
SMILES:   [nH]1c2c(cc1Cc1nc(nc(n1)N)NC1CCCCC1)cccc2
InChI:   InChI=1/C18H22N6/c19-17-22-16(11-14-10-12-6-4-5-9-15(12)20-14)23-18(24-17)21-13-7-2-1-3-8-13/h4-6,9-10,13,20H,1-3,7-8,11H2,(H3,19,21,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-23.3174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.416 g/mol  logS: -4.71973  SlogP: 3.27047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070663  Sterimol/B1: 2.42573  Sterimol/B2: 2.78857  Sterimol/B3: 5.0405
  Sterimol/B4: 7.65179  Sterimol/L: 17.5883 
 
 Surface and Volume Properties
  Accessible surface: 614.235  Positive charged surface: 440.039  Negative charged surface: 168.352  Volume: 318.875
  Hydrophobic surface: 460.37  Hydrophilic surface: 153.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.