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CHEMBLOCK-ZINC02491687

 MMsINC code: MMs00532163
Type: Ionized
Formula: C15H30N3O2+
SMILES:   O=C(NC1CC([NH2+]C(C1)(C)C)(C)C)C(=O)NCC(C)C
InChI:   InChI=1/C15H29N3O2/c1-10(2)9-16-12(19)13(20)17-11-7-14(3,4)18-15(5,6)8-11/h10-11,18H,7-9H2,1-6H3,(H,16,19)(H,17,20)/p+1

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Potential Energy
Epot(MMFF94)=39.5174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.424 g/mol  logS: -2.2702  SlogP: 0.1578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0663289  Sterimol/B1: 3.31413  Sterimol/B2: 3.37797  Sterimol/B3: 3.69943
  Sterimol/B4: 6.34955  Sterimol/L: 16.2303 
 
 Surface and Volume Properties
  Accessible surface: 569.025  Positive charged surface: 422.74  Negative charged surface: 146.284  Volume: 309.375
  Hydrophobic surface: 369.598  Hydrophilic surface: 199.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00532162
CHEMBLOCK-ZINC02491687