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IBS-ZINC06760724

 MMsINC code: MMs01971338
Type: Neutral
Formula: C18H29N5O
SMILES:   O1CCN(CC1)CCNc1ncnc2n(CC(C)C)c(C)c(c12)C
InChI:   InChI=1/C18H29N5O/c1-13(2)11-23-15(4)14(3)16-17(20-12-21-18(16)23)19-5-6-22-7-9-24-10-8-22/h12-13H,5-11H2,1-4H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=78.735 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: 0.0382105  Sterimol/B1: 2.2121  Sterimol/B2: 3.08423  Sterimol/B3: 3.929
  Sterimol/B4: 7.74485  Sterimol/L: 18.5205 
 
 Surface and Volume Properties
  Accessible surface: 618.296  Positive charged surface: 500.418  Negative charged surface: 112.073  Volume: 344.375
  Hydrophobic surface: 500.134  Hydrophilic surface: 118.162
 
 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


MMs01971339
IBS-ZINC06760724