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IBS-ZINC04898530

 MMsINC code: MMs01905920
Type: Ionized
Formula: C12H29N3O3+2
SMILES:   O1CC[NH2+]CCNCC[NH2+]CCOCCOCC1
InChI:   InChI=1/C12H27N3O3/c1-3-14-5-7-16-9-11-18-12-10-17-8-6-15-4-2-13-1/h13-15H,1-12H2/p+2

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Potential Energy
Epot(MMFF94)=62.8555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.382 g/mol  logS: 0.58066  SlogP: -3.2338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850338  Sterimol/B1: 2.4703  Sterimol/B2: 3.03241  Sterimol/B3: 3.10817
  Sterimol/B4: 9.23455  Sterimol/L: 12.3397 
 
 Surface and Volume Properties
  Accessible surface: 524.248  Positive charged surface: 516.81  Negative charged surface: 7.4386  Volume: 280.125
  Hydrophobic surface: 445.934  Hydrophilic surface: 78.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01905919
IBS-ZINC04898530