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BACHEM-ZINC02560762

 MMsINC code: MMs00483878
Type: Neutral
Formula: C16H31N5O3
SMILES:   O=C(NC(C(C)C)C(=O)N)C1N(CCC1)C(=O)C(N)CCCCN
InChI:   InChI=1/C16H31N5O3/c1-10(2)13(14(19)22)20-15(23)12-7-5-9-21(12)16(24)11(18)6-3-4-8-17/h10-13H,3-9,17-18H2,1-2H3,(H2,19,22)(H,20,23)/t11-,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=91.2393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.456 g/mol  logS: -1.37941  SlogP: -0.9402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108574  Sterimol/B1: 2.39983  Sterimol/B2: 2.6473  Sterimol/B3: 6.74312
  Sterimol/B4: 7.06772  Sterimol/L: 18.2924 
 
 Surface and Volume Properties
  Accessible surface: 635.843  Positive charged surface: 486.831  Negative charged surface: 149.012  Volume: 342.75
  Hydrophobic surface: 358.717  Hydrophilic surface: 277.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00483879
BACHEM-ZINC02560762