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PUBCHEM-ZINC05396434

 MMsINC code: MMs03257422
Type: Ionized
Formula: C22H33N2O4-
SMILES:   O=C1CC(CC(NC(CCCCNC=2CC(CC(=O)C=2)(C)C)C(=O)[O-])=C1)(C)C
InChI:   InChI=1/C22H34N2O4/c1-21(2)11-15(9-17(25)13-21)23-8-6-5-7-19(20(27)28)24-16-10-18(26)14-22(3,4)12-16/h9-10,19,23-24H,5-8,11-14H2,1-4H3,(H,27,28)/p-1/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=76.3456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.516 g/mol  logS: -4.08124  SlogP: 2.0004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0634931  Sterimol/B1: 3.58607  Sterimol/B2: 4.87789  Sterimol/B3: 5.64273
  Sterimol/B4: 6.80035  Sterimol/L: 17.9563 
 
 Surface and Volume Properties
  Accessible surface: 700.162  Positive charged surface: 449.933  Negative charged surface: 250.229  Volume: 399.875
  Hydrophobic surface: 442.155  Hydrophilic surface: 258.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03257421
PUBCHEM-ZINC05396434