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IFLAB-ZINC04139402

 MMsINC code: MMs02021689
Type: Neutral
Formula: C22H31N3OS
SMILES:   s1cccc1C(N1CCN(CC1)CC)C(NC(=O)c1cc(C)c(cc1)C)C
InChI:   InChI=1/C22H31N3OS/c1-5-24-10-12-25(13-11-24)21(20-7-6-14-27-20)18(4)23-22(26)19-9-8-16(2)17(3)15-19/h6-9,14-15,18,21H,5,10-13H2,1-4H3,(H,23,26)/t18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.576 g/mol  logS: -4.65246  SlogP: 3.95754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191569  Sterimol/B1: 2.46392  Sterimol/B2: 4.23901  Sterimol/B3: 4.93758
  Sterimol/B4: 11.5498  Sterimol/L: 15.0624 
 
 Surface and Volume Properties
  Accessible surface: 662.398  Positive charged surface: 442.061  Negative charged surface: 220.337  Volume: 392.625
  Hydrophobic surface: 597.196  Hydrophilic surface: 65.202
 
 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


MMs02021690
IFLAB-ZINC04139402