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IBS-ZINC06764418

 MMsINC code: MMs01971808
Type: Ionized
Formula: C24H28NO5+
SMILES:   O1C(C[NH+](CC1C)CCOc1cc2OC=C(C(=O)c2cc1)c1ccc(OC)cc1)C
InChI:   InChI=1/C24H27NO5/c1-16-13-25(14-17(2)30-16)10-11-28-20-8-9-21-23(12-20)29-15-22(24(21)26)18-4-6-19(27-3)7-5-18/h4-9,12,15-17H,10-11,13-14H2,1-3H3/p+1/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.49 g/mol  logS: -5.17944  SlogP: 2.3823  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0453033  Sterimol/B1: 2.20959  Sterimol/B2: 3.63037  Sterimol/B3: 5.23224
  Sterimol/B4: 7.00084  Sterimol/L: 23.0552 
 
 Surface and Volume Properties
  Accessible surface: 736.822  Positive charged surface: 521.996  Negative charged surface: 214.826  Volume: 406.875
  Hydrophobic surface: 631.04  Hydrophilic surface: 105.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01971807
IBS-ZINC06764418