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IBS-ZINC02261421

 MMsINC code: MMs01817710
Type: Ionized
Formula: C22H32N3O4+
SMILES:   O(C)c1ccc2n(C)c(C)c(c2c1NC(=O)C[NH+]1CCC(CC1)C)C(OCC)=O
InChI:   InChI=1/C22H31N3O4/c1-6-29-22(27)19-15(3)24(4)16-7-8-17(28-5)21(20(16)19)23-18(26)13-25-11-9-14(2)10-12-25/h7-8,14H,6,9-13H2,1-5H3,(H,23,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -3.98646  SlogP: 2.28452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572798  Sterimol/B1: 2.40214  Sterimol/B2: 3.14162  Sterimol/B3: 4.5549
  Sterimol/B4: 11.4984  Sterimol/L: 18.0059 
 
 Surface and Volume Properties
  Accessible surface: 697.641  Positive charged surface: 554.477  Negative charged surface: 137.286  Volume: 408.25
  Hydrophobic surface: 595.916  Hydrophilic surface: 101.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01817709
IBS-ZINC02261421