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CHEMDIV-ZINC06798887

 MMsINC code: MMs01027257
Type: Neutral
Formula: C24H29N3O2S
SMILES:   S(c1c2c([nH]c1C(=O)NCCCN1CCCCC1)cc(OC)cc2)c1ccccc1
InChI:   InChI=1/C24H29N3O2S/c1-29-18-11-12-20-21(17-18)26-22(23(20)30-19-9-4-2-5-10-19)24(28)25-13-8-16-27-14-6-3-7-15-27/h2,4-5,9-12,17,26H,3,6-8,13-16H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.4727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.581 g/mol  logS: -5.72328  SlogP: 4.9335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391401  Sterimol/B1: 2.41424  Sterimol/B2: 3.66945  Sterimol/B3: 4.75334
  Sterimol/B4: 11.717  Sterimol/L: 19.4812 
 
 Surface and Volume Properties
  Accessible surface: 746.633  Positive charged surface: 523.29  Negative charged surface: 220.575  Volume: 416.25
  Hydrophobic surface: 682.928  Hydrophilic surface: 63.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01027258
CHEMDIV-ZINC06798887