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PUBCHEM-ZINC00218372

 MMsINC code: MMs02641330
Type: Neutral
Formula: C15H27N3O2
SMILES:   O=C1N(C(C)C)C(CC1)C(=O)NCCN1CCCCC1
InChI:   InChI=1/C15H27N3O2/c1-12(2)18-13(6-7-14(18)19)15(20)16-8-11-17-9-4-3-5-10-17/h12-13H,3-11H2,1-2H3,(H,16,20)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=45.6944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.4 g/mol  logS: -1.36868  SlogP: 0.9879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472598  Sterimol/B1: 2.12584  Sterimol/B2: 2.5715  Sterimol/B3: 4.78606
  Sterimol/B4: 6.47467  Sterimol/L: 16.1013 
 
 Surface and Volume Properties
  Accessible surface: 558.421  Positive charged surface: 441.54  Negative charged surface: 116.881  Volume: 294.25
  Hydrophobic surface: 462.146  Hydrophilic surface: 96.275
 
 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


MMs02641331
PUBCHEM-ZINC00218372