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IBS-ZINC06662376

 MMsINC code: MMs01962734
Type: Neutral
Formula: C17H27N5O2
SMILES:   O=C(N1CCC2(NCCc3[nH]cnc23)CC1)CNC(=O)C(C)(C)C
InChI:   InChI=1/C17H27N5O2/c1-16(2,3)15(24)18-10-13(23)22-8-5-17(6-9-22)14-12(4-7-21-17)19-11-20-14/h11,21H,4-10H2,1-3H3,(H,18,24)(H,19,20)

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Potential Energy
Epot(MMFF94)=69.1865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.436 g/mol  logS: -1.62351  SlogP: 0.84687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717267  Sterimol/B1: 2.31565  Sterimol/B2: 4.27231  Sterimol/B3: 5.18717
  Sterimol/B4: 5.82068  Sterimol/L: 17.5569 
 
 Surface and Volume Properties
  Accessible surface: 590.984  Positive charged surface: 461.082  Negative charged surface: 129.902  Volume: 326.875
  Hydrophobic surface: 420.037  Hydrophilic surface: 170.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01962735
IBS-ZINC06662376