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NCID-ZINC05385088

 MMsINC code: MMs02457062
Type: Ionized
Formula: C16H30N4O4+2
SMILES:   OC1CCC[NH+](C1)CC1NC(=O)C(NC1=O)C[NH+]1CC(O)CCC1
InChI:   InChI=1/C16H28N4O4/c21-11-3-1-5-19(7-11)9-13-15(23)18-14(16(24)17-13)10-20-6-2-4-12(22)8-20/h11-14,21-22H,1-10H2,(H,17,24)(H,18,23)/p+2/t11-,12+,13-,14-/m1/s1

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Potential Energy
Epot(MMFF94)=119.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.44 g/mol  logS: -0.5312  SlogP: -4.9512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704102  Sterimol/B1: 3.34879  Sterimol/B2: 4.36452  Sterimol/B3: 4.50466
  Sterimol/B4: 5.50502  Sterimol/L: 16.9847 
 
 Surface and Volume Properties
  Accessible surface: 594.015  Positive charged surface: 459.32  Negative charged surface: 134.694  Volume: 332.625
  Hydrophobic surface: 346.214  Hydrophilic surface: 247.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02457061
NCID-ZINC05385088