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CHEMBRIDGE-ZINC02082419

 MMsINC code: MMs00701865
Type: Ionized
Formula: C24H28N3O3+
SMILES:   O1CC[NH+](CC1)CCCNC(=O)c1cc(nc2c1cccc2)-c1cc(OC)ccc1
InChI:   InChI=1/C24H27N3O3/c1-29-19-7-4-6-18(16-19)23-17-21(20-8-2-3-9-22(20)26-23)24(28)25-10-5-11-27-12-14-30-15-13-27/h2-4,6-9,16-17H,5,10-15H2,1H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -4.93186  SlogP: 1.9454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622215  Sterimol/B1: 2.37092  Sterimol/B2: 3.71203  Sterimol/B3: 5.18562
  Sterimol/B4: 11.3618  Sterimol/L: 19.6765 
 
 Surface and Volume Properties
  Accessible surface: 729.442  Positive charged surface: 535.346  Negative charged surface: 184.695  Volume: 407.25
  Hydrophobic surface: 625.931  Hydrophilic surface: 103.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00701864
CHEMBRIDGE-ZINC02082419