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PUBCHEM-ZINC05640516

 MMsINC code: MMs03332222
Type: Ionized
Formula: C28H30NO3+
SMILES:   O(CC[NH+]1CCCC1)c1ccc(cc1)C(=O)\C(=C/c1cc(OC)ccc1)\c1ccccc1
InChI:   InChI=1/C28H29NO3/c1-31-26-11-7-8-22(20-26)21-27(23-9-3-2-4-10-23)28(30)24-12-14-25(15-13-24)32-19-18-29-16-5-6-17-29/h2-4,7-15,20-21H,5-6,16-19H2,1H3/p+1/b27-21-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.552 g/mol  logS: -6.26764  SlogP: 4.1762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0591142  Sterimol/B1: 2.16969  Sterimol/B2: 3.85145  Sterimol/B3: 3.90771
  Sterimol/B4: 11.8095  Sterimol/L: 20.9206 
 
 Surface and Volume Properties
  Accessible surface: 774.257  Positive charged surface: 552.303  Negative charged surface: 221.954  Volume: 448.125
  Hydrophobic surface: 715.018  Hydrophilic surface: 59.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03332221
PUBCHEM-ZINC05640516