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IFLAB-ZINC04583943

 MMsINC code: MMs02061801
Type: Ionized
Formula: C22H30N3O4+
SMILES:   O1C=C(OCC(=O)NC(C)C)C(=O)C=C1CN1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C22H29N3O4/c1-17(2)23-22(27)16-29-21-15-28-19(12-20(21)26)14-25-10-8-24(9-11-25)13-18-6-4-3-5-7-18/h3-7,12,15,17H,8-11,13-14,16H2,1-2H3,(H,23,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -3.85727  SlogP: 0.5193  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0312152  Sterimol/B1: 3.03171  Sterimol/B2: 4.47421  Sterimol/B3: 5.71521
  Sterimol/B4: 6.71757  Sterimol/L: 20.616 
 
 Surface and Volume Properties
  Accessible surface: 749.946  Positive charged surface: 519.109  Negative charged surface: 230.837  Volume: 403.75
  Hydrophobic surface: 580.187  Hydrophilic surface: 169.759
 
 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:


MMs02061800
IFLAB-ZINC04583943