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IBS-ZINC02101760

 MMsINC code: MMs01785186
Type: Ionized
Formula: C24H33N2O4+
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NCCCC)=CC=3)C([NH2+]C)CCc2cc1OC
InChI:   InChI=1/C24H32N2O4/c1-6-7-12-26-19-11-9-16-17(14-20(19)27)18(25-2)10-8-15-13-21(28-3)23(29-4)24(30-5)22(15)16/h9,11,13-14,18,25H,6-8,10,12H2,1-5H3,(H,26,27)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.538 g/mol  logS: -4.53129  SlogP: 2.38647  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0934856  Sterimol/B1: 3.87363  Sterimol/B2: 5.11014  Sterimol/B3: 5.68641
  Sterimol/B4: 7.73542  Sterimol/L: 19.9835 
 
 Surface and Volume Properties
  Accessible surface: 726.258  Positive charged surface: 604.768  Negative charged surface: 121.489  Volume: 423.75
  Hydrophobic surface: 586.759  Hydrophilic surface: 139.499
 
 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:


MMs01785185
IBS-ZINC02101760