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IFLAB-ZINC04061729

 MMsINC code: MMs02010867
Type: Neutral
Formula: C22H31N3O2S
SMILES:   s1cccc1C(N1CCN(CC1)c1ccc(OC)cc1)C(NC(=O)CCC)C
InChI:   InChI=1/C22H31N3O2S/c1-4-6-21(26)23-17(2)22(20-7-5-16-28-20)25-14-12-24(13-15-25)18-8-10-19(27-3)11-9-18/h5,7-11,16-17,22H,4,6,12-15H2,1-3H3,(H,23,26)/t17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.575 g/mol  logS: -4.2081  SlogP: 4.0203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417798  Sterimol/B1: 2.43101  Sterimol/B2: 2.98437  Sterimol/B3: 4.2757
  Sterimol/B4: 8.33042  Sterimol/L: 21.3518 
 
 Surface and Volume Properties
  Accessible surface: 696.668  Positive charged surface: 491.16  Negative charged surface: 205.507  Volume: 400.5
  Hydrophobic surface: 606.72  Hydrophilic surface: 89.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02010868
IFLAB-ZINC04061729