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PUBCHEM-ZINC04686565

 MMsINC code: MMs03156350
Type: Neutral
Formula: C22H39N3O2
SMILES:   O=C1N(CCN2CCCCCC2)C(CC1)(C(=O)NC1CCCC(C)C1C)C
InChI:   InChI=1/C22H39N3O2/c1-17-9-8-10-19(18(17)2)23-21(27)22(3)12-11-20(26)25(22)16-15-24-13-6-4-5-7-14-24/h17-19H,4-16H2,1-3H3,(H,23,27)/t17-,18-,19+,22+/m1/s1

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Potential Energy
Epot(MMFF94)=89.6351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.573 g/mol  logS: -3.43137  SlogP: 3.1844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154442  Sterimol/B1: 2.29729  Sterimol/B2: 4.23143  Sterimol/B3: 4.38901
  Sterimol/B4: 10.4265  Sterimol/L: 15.2045 
 
 Surface and Volume Properties
  Accessible surface: 625.982  Positive charged surface: 459.367  Negative charged surface: 166.615  Volume: 399.625
  Hydrophobic surface: 521.085  Hydrophilic surface: 104.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03156351
PUBCHEM-ZINC04686565