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IBS-ZINC06662713

 MMsINC code: MMs01963103
Type: Ionized
Formula: C23H26N3O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(=O)c1cc2c([nH]c(C)c2C)cc1
InChI:   InChI=1/C23H25N3O3/c1-15-16(2)24-20-5-4-18(12-19(15)20)23(27)26-9-7-25(8-10-26)13-17-3-6-21-22(11-17)29-14-28-21/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)=85.4657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -3.93412  SlogP: 2.32074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950413  Sterimol/B1: 2.37205  Sterimol/B2: 3.88465  Sterimol/B3: 6.25692
  Sterimol/B4: 7.65751  Sterimol/L: 17.8161 
 
 Surface and Volume Properties
  Accessible surface: 683.786  Positive charged surface: 474.616  Negative charged surface: 204.343  Volume: 384.375
  Hydrophobic surface: 550.989  Hydrophilic surface: 132.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01963102
IBS-ZINC06662713