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CHEMDIV-ZINC02966703

 MMsINC code: MMs00899516
Type: Neutral
Formula: C18H31N3O2
SMILES:   O=C1N(C(CC1)C(=O)NCCCN1CCCC1)C1CCCCC1
InChI:   InChI=1/C18H31N3O2/c22-17-10-9-16(21(17)15-7-2-1-3-8-15)18(23)19-11-6-14-20-12-4-5-13-20/h15-16H,1-14H2,(H,19,23)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=37.5306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.465 g/mol  logS: -2.1854  SlogP: 1.9122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395717  Sterimol/B1: 2.56047  Sterimol/B2: 3.23448  Sterimol/B3: 3.50113
  Sterimol/B4: 7.24933  Sterimol/L: 18.4722 
 
 Surface and Volume Properties
  Accessible surface: 620.734  Positive charged surface: 501.087  Negative charged surface: 119.647  Volume: 336.625
  Hydrophobic surface: 561.63  Hydrophilic surface: 59.104
 
 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


MMs00899517
CHEMDIV-ZINC02966703