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PUBCHEM-ZINC02722564

 MMsINC code: MMs02912261
Type: Neutral
Formula: C23H30N4OS
SMILES:   S=C(N(Cc1ccncc1)CCc1c2cc(OC)ccc2[nH]c1C)NC(C)(C)C
InChI:   InChI=1/C23H30N4OS/c1-16-19(20-14-18(28-5)6-7-21(20)25-16)10-13-27(22(29)26-23(2,3)4)15-17-8-11-24-12-9-17/h6-9,11-12,14,25H,10,13,15H2,1-5H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.586 g/mol  logS: -4.92635  SlogP: 4.86399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112358  Sterimol/B1: 2.38456  Sterimol/B2: 2.66675  Sterimol/B3: 5.27442
  Sterimol/B4: 10.6401  Sterimol/L: 16.4102 
 
 Surface and Volume Properties
  Accessible surface: 682.124  Positive charged surface: 470.953  Negative charged surface: 206.465  Volume: 415.875
  Hydrophobic surface: 543.39  Hydrophilic surface: 138.734
 
 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: no related molecules available.