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CHEMDIV-ZINC04101778

 MMsINC code: MMs00926375
Type: Neutral
Formula: C23H41N3O2
SMILES:   O=C(NC(C(C)C)C(=O)N1CCC(N2CCCCC2)CC1)C1CCC(CC1)C
InChI:   InChI=1/C23H41N3O2/c1-17(2)21(24-22(27)19-9-7-18(3)8-10-19)23(28)26-15-11-20(12-16-26)25-13-5-4-6-14-25/h17-21H,4-16H2,1-3H3,(H,24,27)/t18-,19+,21-/m0/s1

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Potential Energy
Epot(MMFF94)=79.8928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.6 g/mol  logS: -4.1346  SlogP: 3.4304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703291  Sterimol/B1: 2.10574  Sterimol/B2: 3.82159  Sterimol/B3: 5.18768
  Sterimol/B4: 6.77977  Sterimol/L: 18.9554 
 
 Surface and Volume Properties
  Accessible surface: 673.856  Positive charged surface: 538.038  Negative charged surface: 135.818  Volume: 415
  Hydrophobic surface: 577.39  Hydrophilic surface: 96.466
 
 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


MMs00926376
CHEMDIV-ZINC04101778