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IBS-ZINC06624281

 MMsINC code: MMs01958311
Type: Ionized
Formula: C22H29N2O3+
SMILES:   O(CCC[NH+]1CCCCC1c1cccnc1)c1ccc(cc1OC)C(=O)C
InChI:   InChI=1/C22H28N2O3/c1-17(25)18-9-10-21(22(15-18)26-2)27-14-6-13-24-12-4-3-8-20(24)19-7-5-11-23-16-19/h5,7,9-11,15-16,20H,3-4,6,8,12-14H2,1-2H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.485 g/mol  logS: -3.13709  SlogP: 2.9673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535994  Sterimol/B1: 2.71939  Sterimol/B2: 4.14018  Sterimol/B3: 5.05669
  Sterimol/B4: 7.92252  Sterimol/L: 18.2299 
 
 Surface and Volume Properties
  Accessible surface: 695.16  Positive charged surface: 526.211  Negative charged surface: 168.949  Volume: 381.875
  Hydrophobic surface: 615.301  Hydrophilic surface: 79.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01958310
IBS-ZINC06624281