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PUBCHEM-ZINC03614104

 MMsINC code: MMs03022604
Type: Neutral
Formula: C13H27N3O2
SMILES:   O(C(C)C)C(=O)N1CCN(CC1)CCNC(C)C
InChI:   InChI=1/C13H27N3O2/c1-11(2)14-5-6-15-7-9-16(10-8-15)13(17)18-12(3)4/h11-12,14H,5-10H2,1-4H3

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Potential Energy
Epot(MMFF94)=31.2934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.378 g/mol  logS: -0.85645  SlogP: 1.147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424005  Sterimol/B1: 2.21896  Sterimol/B2: 3.16561  Sterimol/B3: 3.40229
  Sterimol/B4: 6.68622  Sterimol/L: 17.535 
 
 Surface and Volume Properties
  Accessible surface: 555.652  Positive charged surface: 448.367  Negative charged surface: 107.285  Volume: 277.375
  Hydrophobic surface: 427.537  Hydrophilic surface: 128.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs03022605
PUBCHEM-ZINC03614104