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ASINEX-ZINC04401470

 MMsINC code: MMs00333115
Type: Neutral
Formula: C16H29N3O
SMILES:   O=C(NC1CCCCC1)N1CCN(CC1)C1CCCC1
InChI:   InChI=1/C16H29N3O/c20-16(17-14-6-2-1-3-7-14)19-12-10-18(11-13-19)15-8-4-5-9-15/h14-15H,1-13H2,(H,17,20)

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Potential Energy
Epot(MMFF94)=38.7871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.428 g/mol  logS: -1.97213  SlogP: 2.5889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627077  Sterimol/B1: 3.37831  Sterimol/B2: 3.52092  Sterimol/B3: 3.74716
  Sterimol/B4: 5.45637  Sterimol/L: 16.8033 
 
 Surface and Volume Properties
  Accessible surface: 540.133  Positive charged surface: 448.076  Negative charged surface: 92.0574  Volume: 297.125
  Hydrophobic surface: 506.591  Hydrophilic surface: 33.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00333116
ASINEX-ZINC04401470