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PUBCHEM-ZINC02722566

 MMsINC code: MMs02912263
Type: Neutral
Formula: C25H32N4OS
SMILES:   S=C(NC1CCCCC1)N(Cc1ccncc1)CCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C25H32N4OS/c1-18-22(23-16-21(30-2)8-9-24(23)27-18)12-15-29(17-19-10-13-26-14-11-19)25(31)28-20-6-4-3-5-7-20/h8-11,13-14,16,20,27H,3-7,12,15,17H2,1-2H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.624 g/mol  logS: -5.41586  SlogP: 5.39819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875925  Sterimol/B1: 2.57008  Sterimol/B2: 4.0127  Sterimol/B3: 5.89486
  Sterimol/B4: 10.041  Sterimol/L: 16.8758 
 
 Surface and Volume Properties
  Accessible surface: 727.282  Positive charged surface: 523.826  Negative charged surface: 198.46  Volume: 440.5
  Hydrophobic surface: 629.754  Hydrophilic surface: 97.528
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02912264
PUBCHEM-ZINC02722566