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IBS-ZINC05157054

 MMsINC code: MMs01925494
Type: Ionized
Formula: C25H33N2O3+
SMILES:   O(C)c1ccc(cc1)C1[NH+](CCC2(O)C1CCCC2)CC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C25H32N2O3/c1-18-6-10-20(11-7-18)26-23(28)17-27-16-15-25(29)14-4-3-5-22(25)24(27)19-8-12-21(30-2)13-9-19/h6-13,22,24,29H,3-5,14-17H2,1-2H3,(H,26,28)/p+1/t22-,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.55 g/mol  logS: -5.24644  SlogP: 2.98882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751794  Sterimol/B1: 3.88409  Sterimol/B2: 4.23607  Sterimol/B3: 5.2455
  Sterimol/B4: 8.55513  Sterimol/L: 18.286 
 
 Surface and Volume Properties
  Accessible surface: 709.47  Positive charged surface: 528.001  Negative charged surface: 181.468  Volume: 420.875
  Hydrophobic surface: 631.974  Hydrophilic surface: 77.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs01925493
IBS-ZINC05157054