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PUBCHEM-ZINC04829004

 MMsINC code: MMs03176483
Type: Neutral
Formula: C14H27N3O
SMILES:   O=C(NC1CCCCC1)NC1CCCN(C1)CC
InChI:   InChI=1/C14H27N3O/c1-2-17-10-6-9-13(11-17)16-14(18)15-12-7-4-3-5-8-12/h12-13H,2-11H2,1H3,(H2,15,16,18)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=-4.32085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.39 g/mol  logS: -1.85295  SlogP: 2.1026  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0561744  Sterimol/B1: 2.45773  Sterimol/B2: 3.12569  Sterimol/B3: 3.75024
  Sterimol/B4: 5.58143  Sterimol/L: 17.0394 
 
 Surface and Volume Properties
  Accessible surface: 526.722  Positive charged surface: 433.806  Negative charged surface: 92.9162  Volume: 272.75
  Hydrophobic surface: 446.224  Hydrophilic surface: 80.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03176484
PUBCHEM-ZINC04829004