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NCID-ZINC01656878

 MMsINC code: MMs02295138
Type: Ionized
Formula: C12H26N4O2+2
SMILES:   O=CNCCC[NH+]1CC[NH+](CC1)CCCNC=O
InChI:   InChI=1/C12H24N4O2/c17-11-13-3-1-5-15-7-9-16(10-8-15)6-2-4-14-12-18/h11-12H,1-10H2,(H,13,17)(H,14,18)/p+2

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Potential Energy
Epot(MMFF94)=54.0012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.366 g/mol  logS: -0.02762  SlogP: -3.958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407025  Sterimol/B1: 2.34235  Sterimol/B2: 2.72397  Sterimol/B3: 3.33129
  Sterimol/B4: 6.81541  Sterimol/L: 16.1091 
 
 Surface and Volume Properties
  Accessible surface: 539.687  Positive charged surface: 474.187  Negative charged surface: 65.5002  Volume: 274.75
  Hydrophobic surface: 319.081  Hydrophilic surface: 220.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02295137
NCID-ZINC01656878