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ENAMINE-ZINC02383787

 MMsINC code: MMs01250557
Type: Neutral
Formula: C11H20N3O3+
SMILES:   O=C1N(C)C(=O)N(CCC[NH2+]CCO)C(=C1)C
InChI:   InChI=1/C11H19N3O3/c1-9-8-10(16)13(2)11(17)14(9)6-3-4-12-5-7-15/h8,12,15H,3-7H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=-6.81677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.299 g/mol  logS: -0.24901  SlogP: -1.27  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068345  Sterimol/B1: 2.10517  Sterimol/B2: 2.68583  Sterimol/B3: 3.75157
  Sterimol/B4: 7.54135  Sterimol/L: 14.7575 
 
 Surface and Volume Properties
  Accessible surface: 488.409  Positive charged surface: 379.306  Negative charged surface: 109.104  Volume: 241.375
  Hydrophobic surface: 342.215  Hydrophilic surface: 146.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs01250558
ENAMINE-ZINC02383787