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VITASM-ZINC04689046

 MMsINC code: MMs03956803
Type: Neutral
Formula: C13H25N3O2
SMILES:   O=C(NCC1N(CCC1)CC)C(=O)NCC(C)C
InChI:   InChI=1/C13H25N3O2/c1-4-16-7-5-6-11(16)9-15-13(18)12(17)14-8-10(2)3/h10-11H,4-9H2,1-3H3,(H,14,17)(H,15,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=38.1903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.362 g/mol  logS: -1.44391  SlogP: 0.3591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0286034  Sterimol/B1: 2.37102  Sterimol/B2: 2.82822  Sterimol/B3: 3.18196
  Sterimol/B4: 6.60823  Sterimol/L: 17.2781 
 
 Surface and Volume Properties
  Accessible surface: 542.932  Positive charged surface: 409.414  Negative charged surface: 133.518  Volume: 272.125
  Hydrophobic surface: 386.838  Hydrophilic surface: 156.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03956804
VITASM-ZINC04689046