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COMGENEX-ZINC06838900

 MMsINC code: MMs01216801
Type: Neutral
Formula: C24H28N3O3+
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)N1CC[NH+](CC1)CC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H27N3O3/c1-2-26-9-11-27(12-10-26)24(28)14-19(17-7-8-22-23(13-17)30-16-29-22)20-15-25-21-6-4-3-5-18(20)21/h3-8,13,15,19,25H,2,9-12,14,16H2,1H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -3.60542  SlogP: 2.1656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110146  Sterimol/B1: 4.26208  Sterimol/B2: 4.35525  Sterimol/B3: 6.29558
  Sterimol/B4: 7.00392  Sterimol/L: 16.8964 
 
 Surface and Volume Properties
  Accessible surface: 696.999  Positive charged surface: 497.828  Negative charged surface: 196.908  Volume: 406.625
  Hydrophobic surface: 529.953  Hydrophilic surface: 167.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01216802
COMGENEX-ZINC06838900