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IBS-ZINC02291940

 MMsINC code: MMs01825255
Type: Ionized
Formula: C22H26N3O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)CC(O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H25N3O3/c26-20(18-12-23-19-4-2-1-3-17(18)19)14-25-9-7-24(8-10-25)13-16-5-6-21-22(11-16)28-15-27-21/h1-6,11-12,20,23,26H,7-10,13-15H2/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -3.08903  SlogP: 1.6926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666363  Sterimol/B1: 2.48006  Sterimol/B2: 3.18083  Sterimol/B3: 4.56642
  Sterimol/B4: 7.09199  Sterimol/L: 19.0442 
 
 Surface and Volume Properties
  Accessible surface: 656.537  Positive charged surface: 459.747  Negative charged surface: 192.167  Volume: 374.5
  Hydrophobic surface: 505.873  Hydrophilic surface: 150.664
 
 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:


MMs01825254
IBS-ZINC02291940