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IBS-ZINC02254981

 MMsINC code: MMs01816156
Type: Ionized
Formula: C25H32N3O3+
SMILES:   O(C)c1cc(ccc1OC)-c1nc2c(cccc2)c(c1)C(=O)NCCC[NH+](CC)CC
InChI:   InChI=1/C25H31N3O3/c1-5-28(6-2)15-9-14-26-25(29)20-17-22(27-21-11-8-7-10-19(20)21)18-12-13-23(30-3)24(16-18)31-4/h7-8,10-13,16-17H,5-6,9,14-15H2,1-4H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -5.34518  SlogP: 2.9636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362093  Sterimol/B1: 2.05106  Sterimol/B2: 5.47498  Sterimol/B3: 6.33881
  Sterimol/B4: 8.73361  Sterimol/L: 20.0914 
 
 Surface and Volume Properties
  Accessible surface: 788.81  Positive charged surface: 574.716  Negative charged surface: 205.036  Volume: 435.375
  Hydrophobic surface: 658.075  Hydrophilic surface: 130.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01816155
IBS-ZINC02254981