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CHEMBLOCK-ZINC00127739

 MMsINC code: MMs00500534
Type: Neutral
Formula: C16H26N4O3
SMILES:   O=C1N(C)C(=O)CC1N1CCC(N2CCCCC2)(CC1)C(=O)N
InChI:   InChI=1/C16H26N4O3/c1-18-13(21)11-12(14(18)22)19-9-5-16(6-10-19,15(17)23)20-7-3-2-4-8-20/h12H,2-11H2,1H3,(H2,17,23)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=61.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.409 g/mol  logS: -1.45606  SlogP: -0.4505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127172  Sterimol/B1: 3.06275  Sterimol/B2: 3.16414  Sterimol/B3: 4.53537
  Sterimol/B4: 6.40208  Sterimol/L: 15.2464 
 
 Surface and Volume Properties
  Accessible surface: 533.295  Positive charged surface: 412.318  Negative charged surface: 120.977  Volume: 303.75
  Hydrophobic surface: 383.824  Hydrophilic surface: 149.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00500535
CHEMBLOCK-ZINC00127739