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PUBCHEM-ZINC02972704

 MMsINC code: MMs02970183
Type: Neutral
Formula: C25H30N4O3S
SMILES:   S(=O)(=O)(NCC(N1CCN(CC1)c1ccccc1)c1cccnc1)c1cc(C)c(OC)cc1
InChI:   InChI=1/C25H30N4O3S/c1-20-17-23(10-11-25(20)32-2)33(30,31)27-19-24(21-7-6-12-26-18-21)29-15-13-28(14-16-29)22-8-4-3-5-9-22/h3-12,17-18,24,27H,13-16,19H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.606 g/mol  logS: -3.71195  SlogP: 3.33592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19564  Sterimol/B1: 2.39134  Sterimol/B2: 5.32592  Sterimol/B3: 5.35933
  Sterimol/B4: 10.8629  Sterimol/L: 16.7484 
 
 Surface and Volume Properties
  Accessible surface: 743.642  Positive charged surface: 502.953  Negative charged surface: 240.688  Volume: 444.875
  Hydrophobic surface: 636.553  Hydrophilic surface: 107.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02970184
PUBCHEM-ZINC02972704