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CHEMBLOCK-ZINC00127736

 MMsINC code: MMs00500532
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-/m1/s1

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Potential Energy
Epot(MMFF94)=59.8968 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: 0.13712  Sterimol/B1: 2.76705  Sterimol/B2: 3.52121  Sterimol/B3: 5.17624
  Sterimol/B4: 5.60324  Sterimol/L: 14.9217 
 
 Surface and Volume Properties
  Accessible surface: 524.926  Positive charged surface: 406.964  Negative charged surface: 117.963  Volume: 307
  Hydrophobic surface: 387.957  Hydrophilic surface: 136.969
 
 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


MMs00500533
CHEMBLOCK-ZINC00127736