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CHEMDIV-ZINC05182677

 MMsINC code: MMs00994239
Type: Ionized
Formula: C24H30N3O3+
SMILES:   o1c2c(c(C(=O)Nc3ccc(cc3C)C)c1C)c(C[NH+]1CCN(CC1)C)c(O)cc2
InChI:   InChI=1/C24H29N3O3/c1-15-5-6-19(16(2)13-15)25-24(29)22-17(3)30-21-8-7-20(28)18(23(21)22)14-27-11-9-26(4)10-12-27/h5-8,13,28H,9-12,14H2,1-4H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -5.27982  SlogP: 2.91266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117117  Sterimol/B1: 3.41742  Sterimol/B2: 4.53481  Sterimol/B3: 5.39728
  Sterimol/B4: 8.08163  Sterimol/L: 15.9583 
 
 Surface and Volume Properties
  Accessible surface: 677.836  Positive charged surface: 487.485  Negative charged surface: 187.34  Volume: 410.625
  Hydrophobic surface: 607.183  Hydrophilic surface: 70.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00994238
CHEMDIV-ZINC05182677