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IBS-ZINC06755884

 MMsINC code: MMs01967954
Type: Neutral
Formula: C18H29N5O
SMILES:   O1CCN(CC1)CCn1c2ncnc(NCC(C)C)c2c(C)c1C
InChI:   InChI=1/C18H29N5O/c1-13(2)11-19-17-16-14(3)15(4)23(18(16)21-12-20-17)6-5-22-7-9-24-10-8-22/h12-13H,5-11H2,1-4H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=66.0378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.464 g/mol  logS: -3.21041  SlogP: 2.71464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375677  Sterimol/B1: 2.69468  Sterimol/B2: 3.02715  Sterimol/B3: 3.66047
  Sterimol/B4: 7.55107  Sterimol/L: 18.6674 
 
 Surface and Volume Properties
  Accessible surface: 622.204  Positive charged surface: 498.625  Negative charged surface: 117.773  Volume: 344.25
  Hydrophobic surface: 498.558  Hydrophilic surface: 123.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01967955
IBS-ZINC06755884