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IBS-ZINC06624384

 MMsINC code: MMs01958444
Type: Ionized
Formula: C24H28N3O+
SMILES:   O=C1N(c2c(cccc2)C12[NH2+]CCc1c2[nH]c2c1cc(cc2)C)CCC(C)C
InChI:   InChI=1/C24H27N3O/c1-15(2)11-13-27-21-7-5-4-6-19(21)24(23(27)28)22-17(10-12-25-24)18-14-16(3)8-9-20(18)26-22/h4-9,14-15,25-26H,10-13H2,1-3H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.508 g/mol  logS: -5.77386  SlogP: 3.54359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155729  Sterimol/B1: 3.07784  Sterimol/B2: 3.63291  Sterimol/B3: 6.17246
  Sterimol/B4: 6.5266  Sterimol/L: 18.1902 
 
 Surface and Volume Properties
  Accessible surface: 661.881  Positive charged surface: 450.808  Negative charged surface: 206.026  Volume: 386.875
  Hydrophobic surface: 555.681  Hydrophilic surface: 106.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs01958443
IBS-ZINC06624384