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CHEMBRIDGE-ZINC04832249

 MMsINC code: MMs00794961
Type: Ionized
Formula: C24H30N3O+
SMILES:   O=C(NCCC[NH+](CC)CC)c1cc(nc2c1cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C24H29N3O/c1-4-27(5-2)16-8-15-25-24(28)21-17-23(19-13-11-18(3)12-14-19)26-22-10-7-6-9-20(21)22/h6-7,9-14,17H,4-5,8,15-16H2,1-3H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.524 g/mol  logS: -5.71834  SlogP: 3.25482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787807  Sterimol/B1: 3.07888  Sterimol/B2: 4.61945  Sterimol/B3: 6.13011
  Sterimol/B4: 10.2746  Sterimol/L: 16.8138 
 
 Surface and Volume Properties
  Accessible surface: 724.94  Positive charged surface: 487.25  Negative charged surface: 229.387  Volume: 404.75
  Hydrophobic surface: 614.014  Hydrophilic surface: 110.926
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00794960
CHEMBRIDGE-ZINC04832249