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COMGENEX-ZINC04735429

 MMsINC code: MMs01156610
Type: Ionized
Formula: C24H32N3O2S+
SMILES:   s1c2n(CC3OCCCC3)c(cc2cc1)C(=O)N(Cc1ccccc1)CC[NH+](C)C
InChI:   InChI=1/C24H31N3O2S/c1-25(2)12-13-26(17-19-8-4-3-5-9-19)23(28)22-16-20-11-15-30-24(20)27(22)18-21-10-6-7-14-29-21/h3-5,8-9,11,15-16,21H,6-7,10,12-14,17-18H2,1-2H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.605 g/mol  logS: -4.71829  SlogP: 3.5916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323378  Sterimol/B1: 2.45931  Sterimol/B2: 2.94922  Sterimol/B3: 7.55177
  Sterimol/B4: 8.59343  Sterimol/L: 14.0447 
 
 Surface and Volume Properties
  Accessible surface: 651.81  Positive charged surface: 454.518  Negative charged surface: 195.026  Volume: 435.5
  Hydrophobic surface: 570.051  Hydrophilic surface: 81.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01156609
COMGENEX-ZINC04735429