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IBS-ZINC04028260

 MMsINC code: MMs01875497
Type: Neutral
Formula: C25H34NO4+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(=O)\C=C\C1CC=C(CC1C)C)c2OC
InChI:   InChI=1/C25H34NO4/c1-16-6-7-18(17(2)12-16)8-9-20(27)14-21-23-19(10-11-26(21,3)4)13-22-24(25(23)28-5)30-15-29-22/h6,8-9,13,17-18,21H,7,10-12,14-15H2,1-5H3/q+1/b9-8+/t17-,18+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.55 g/mol  logS: -4.51056  SlogP: 4.70077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140092  Sterimol/B1: 4.45582  Sterimol/B2: 5.1226  Sterimol/B3: 5.30163
  Sterimol/B4: 7.52338  Sterimol/L: 16.347 
 
 Surface and Volume Properties
  Accessible surface: 678.138  Positive charged surface: 550.069  Negative charged surface: 128.07  Volume: 412
  Hydrophobic surface: 555.062  Hydrophilic surface: 123.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.