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CHEMDIV-ZINC04676523

 MMsINC code: MMs00941559
Type: Neutral
Formula: C17H33N3O2
SMILES:   O=C1N(C(C)C)C(CC1)C(=O)NCCCN(CCC)CCC
InChI:   InChI=1/C17H33N3O2/c1-5-11-19(12-6-2)13-7-10-18-17(22)15-8-9-16(21)20(15)14(3)4/h14-15H,5-13H2,1-4H3,(H,18,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=44.7373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.47 g/mol  logS: -1.87426  SlogP: 2.0141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782244  Sterimol/B1: 2.30568  Sterimol/B2: 4.16818  Sterimol/B3: 4.83044
  Sterimol/B4: 8.53069  Sterimol/L: 16.9648 
 
 Surface and Volume Properties
  Accessible surface: 643.931  Positive charged surface: 495.385  Negative charged surface: 148.546  Volume: 342.125
  Hydrophobic surface: 505.647  Hydrophilic surface: 138.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00941560
CHEMDIV-ZINC04676523