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IBS-ZINC02291941

 MMsINC code: MMs01825257
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8375 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: 0.0548709  Sterimol/B1: 2.58025  Sterimol/B2: 3.55053  Sterimol/B3: 4.03313
  Sterimol/B4: 8.0994  Sterimol/L: 18.4089 
 
 Surface and Volume Properties
  Accessible surface: 658.429  Positive charged surface: 460.951  Negative charged surface: 192.459  Volume: 372.375
  Hydrophobic surface: 506.422  Hydrophilic surface: 152.007
 
 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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MMs01825256
IBS-ZINC02291941