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CHEMBRIDGE-ZINC01140490

 MMsINC code: MMs00669626
Type: Ionized
Formula: C24H28N3O3+
SMILES:   O1CC[NH+](CC1)CCNC(=O)c1cc(nc2c1cccc2)-c1ccc(OCC)cc1
InChI:   InChI=1/C24H27N3O3/c1-2-30-19-9-7-18(8-10-19)23-17-21(20-5-3-4-6-22(20)26-23)24(28)25-11-12-27-13-15-29-16-14-27/h3-10,17H,2,11-16H2,1H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -5.0573  SlogP: 1.9454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038887  Sterimol/B1: 2.46131  Sterimol/B2: 3.67454  Sterimol/B3: 3.86091
  Sterimol/B4: 12.0994  Sterimol/L: 19.9122 
 
 Surface and Volume Properties
  Accessible surface: 736.87  Positive charged surface: 526.023  Negative charged surface: 200.903  Volume: 408
  Hydrophobic surface: 617.918  Hydrophilic surface: 118.952
 
 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:


MMs00669625
CHEMBRIDGE-ZINC01140490