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CHEMDIV-ZINC06819332

 MMsINC code: MMs01042871
Type: Ionized
Formula: C24H34N3O+
SMILES:   O=C(Nc1cc(C)c(cc1)C)NCC1CC[NH+](CC1)Cc1cc(ccc1C)C
InChI:   InChI=1/C24H33N3O/c1-17-5-6-19(3)22(13-17)16-27-11-9-21(10-12-27)15-25-24(28)26-23-8-7-18(2)20(4)14-23/h5-8,13-14,21H,9-12,15-16H2,1-4H3,(H2,25,26,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.556 g/mol  logS: -5.59398  SlogP: 3.80328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653127  Sterimol/B1: 2.34854  Sterimol/B2: 2.55612  Sterimol/B3: 5.62559
  Sterimol/B4: 10.2689  Sterimol/L: 18.3695 
 
 Surface and Volume Properties
  Accessible surface: 719.058  Positive charged surface: 506.848  Negative charged surface: 212.209  Volume: 414.125
  Hydrophobic surface: 646.408  Hydrophilic surface: 72.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs01042870
CHEMDIV-ZINC06819332