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PUBCHEM-ZINC01855005

 MMsINC code: MMs02827853
Type: Neutral
Formula: C16H29N3O2
SMILES:   O=C1N(CCN(CC)CC)C(=O)NC1(C)C1CCCCC1
InChI:   InChI=1/C16H29N3O2/c1-4-18(5-2)11-12-19-14(20)16(3,17-15(19)21)13-9-7-6-8-10-13/h13H,4-12H2,1-3H3,(H,17,21)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=25.0263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.427 g/mol  logS: -3.08838  SlogP: 2.219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108627  Sterimol/B1: 2.4382  Sterimol/B2: 4.26211  Sterimol/B3: 5.33062
  Sterimol/B4: 5.66061  Sterimol/L: 15.0671 
 
 Surface and Volume Properties
  Accessible surface: 555.872  Positive charged surface: 410.677  Negative charged surface: 145.196  Volume: 308.125
  Hydrophobic surface: 414.082  Hydrophilic surface: 141.79
 
 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


MMs02827854
PUBCHEM-ZINC01855005