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MDPI-ZINC03847303

 MMsINC code: MMs02180780
Type: Ionized
Formula: C23H32N2O4+2
SMILES:   O(C)c1cc2c(c(-c3c4c(cc(OC)c3O)CC[NH+](C4)C)c1O)C([NH+](CC2)C
)C
InChI:   InChI=1/C23H30N2O4/c1-13-19-15(7-9-25(13)3)11-18(29-5)23(27)21(19)20-16-12-24(2)8-6-14(16)10-17(28-4)22(20)26/h10-11,13,26-27H,6-9,12H2,1-5H3/p+2/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.519 g/mol  logS: -3.57719  SlogP: 0.84644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.499823  Sterimol/B1: 2.29096  Sterimol/B2: 5.28375  Sterimol/B3: 5.86792
  Sterimol/B4: 8.62792  Sterimol/L: 12.8814 
 
 Surface and Volume Properties
  Accessible surface: 658.809  Positive charged surface: 568.418  Negative charged surface: 90.3914  Volume: 403.875
  Hydrophobic surface: 500.268  Hydrophilic surface: 158.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs02180779
MDPI-ZINC03847303