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IBS-ZINC06624352

 MMsINC code: MMs01958406
Type: Ionized
Formula: C24H28N3O2+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1([NH2+]CC3)c2c(N(CCCCC)C1=O)cccc2
InChI:   InChI=1/C24H27N3O2/c1-3-4-7-14-27-21-9-6-5-8-19(21)24(23(27)28)22-17(12-13-25-24)18-15-16(29-2)10-11-20(18)26-22/h5-6,8-11,15,25-26H,3-4,7,12-14H2,1-2H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.507 g/mol  logS: -5.35032  SlogP: 3.38787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128759  Sterimol/B1: 2.54273  Sterimol/B2: 4.00004  Sterimol/B3: 6.20364
  Sterimol/B4: 8.56563  Sterimol/L: 20.7109 
 
 Surface and Volume Properties
  Accessible surface: 688.061  Positive charged surface: 502.237  Negative charged surface: 180.085  Volume: 396.125
  Hydrophobic surface: 587.917  Hydrophilic surface: 100.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01958405
IBS-ZINC06624352