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IBS-ZINC06661101

 MMsINC code: MMs01961529
Type: Neutral
Formula: C16H25N5O2
SMILES:   O1CCN(CC1)CCNc1ncnc2n(CCO)c(C)c(c12)C
InChI:   InChI=1/C16H25N5O2/c1-12-13(2)21(5-8-22)16-14(12)15(18-11-19-16)17-3-4-20-6-9-23-10-7-20/h11,22H,3-10H2,1-2H3,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=73.5087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.409 g/mol  logS: -2.27712  SlogP: 1.05094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341688  Sterimol/B1: 2.16878  Sterimol/B2: 3.15761  Sterimol/B3: 3.18586
  Sterimol/B4: 7.71637  Sterimol/L: 18.0223 
 
 Surface and Volume Properties
  Accessible surface: 593.817  Positive charged surface: 487.954  Negative charged surface: 100.058  Volume: 316.875
  Hydrophobic surface: 457.587  Hydrophilic surface: 136.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01961530
IBS-ZINC06661101