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AURORAFEINCHEMIE-ZINC04065034

 MMsINC code: MMs00465427
Type: Ionized
Formula: C23H39N2O4+
SMILES:   O1C2C(CC3C(C2)(CCCC3=C)C)C(CN2CC[NH+](CC2)CCOCCO)C1=O
InChI:   InChI=1/C23H38N2O4/c1-17-4-3-5-23(2)15-21-18(14-20(17)23)19(22(27)29-21)16-25-8-6-24(7-9-25)10-12-28-13-11-26/h18-21,26H,1,3-16H2,2H3/p+1/t18-,19-,20+,21-,23-/m1/s1

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Potential Energy
Epot(MMFF94)=99.5008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.575 g/mol  logS: -3.24847  SlogP: 0.51  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056589  Sterimol/B1: 2.31697  Sterimol/B2: 3.56954  Sterimol/B3: 5.45944
  Sterimol/B4: 5.99751  Sterimol/L: 19.7358 
 
 Surface and Volume Properties
  Accessible surface: 699.207  Positive charged surface: 571.544  Negative charged surface: 127.664  Volume: 420.25
  Hydrophobic surface: 544.364  Hydrophilic surface: 154.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs00465426
AURORAFEINCHEMIE-ZINC04065034