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IBS-ZINC02293831

 MMsINC code: MMs01825683
Type: Ionized
Formula: C23H28N3O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)CC(O)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C23H27N3O3/c1-16-23(18-4-2-3-5-19(18)24-16)20(27)14-26-10-8-25(9-11-26)13-17-6-7-21-22(12-17)29-15-28-21/h2-7,12,20,24,27H,8-11,13-15H2,1H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -3.40242  SlogP: 2.00102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516652  Sterimol/B1: 2.53415  Sterimol/B2: 3.7  Sterimol/B3: 3.86594
  Sterimol/B4: 8.46926  Sterimol/L: 18.3872 
 
 Surface and Volume Properties
  Accessible surface: 684.304  Positive charged surface: 479.692  Negative charged surface: 199.955  Volume: 391.625
  Hydrophobic surface: 554.002  Hydrophilic surface: 130.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01825682
IBS-ZINC02293831