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IBS-ZINC05345540

 MMsINC code: MMs01941302
Type: Ionized
Formula: C23H26N3O4+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)c1[nH]c2c(cc(OC)cc2)c1C
InChI:   InChI=1/C23H25N3O4/c1-15-18-12-17(28-2)4-5-19(18)24-22(15)23(27)26-9-7-25(8-10-26)13-16-3-6-20-21(11-16)30-14-29-20/h3-6,11-12,24H,7-10,13-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.478 g/mol  logS: -3.82403  SlogP: 2.02092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922895  Sterimol/B1: 2.22093  Sterimol/B2: 5.23266  Sterimol/B3: 6.03683
  Sterimol/B4: 6.83721  Sterimol/L: 19.1111 
 
 Surface and Volume Properties
  Accessible surface: 695.897  Positive charged surface: 499.399  Negative charged surface: 191.459  Volume: 392.5
  Hydrophobic surface: 556.485  Hydrophilic surface: 139.412
 
 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:


MMs01941301
IBS-ZINC05345540