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IFLAB-ZINC04568792

 MMsINC code: MMs02059379
Type: Ionized
Formula: C24H31N2O4+
SMILES:   O1CC[NH+](CC1)C(CNC(=O)c1ccc(cc1)C(C)(C)C)c1cc2OCOc2cc1
InChI:   InChI=1/C24H30N2O4/c1-24(2,3)19-7-4-17(5-8-19)23(27)25-15-20(26-10-12-28-13-11-26)18-6-9-21-22(14-18)30-16-29-21/h4-9,14,20H,10-13,15-16H2,1-3H3,(H,25,27)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.522 g/mol  logS: -5.43857  SlogP: 2.1945  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07175  Sterimol/B1: 2.99131  Sterimol/B2: 3.61556  Sterimol/B3: 4.78262
  Sterimol/B4: 9.07247  Sterimol/L: 18.1474 
 
 Surface and Volume Properties
  Accessible surface: 697.62  Positive charged surface: 523.368  Negative charged surface: 174.252  Volume: 417
  Hydrophobic surface: 537.348  Hydrophilic surface: 160.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs02059378
IFLAB-ZINC04568792