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PUBCHEM-ZINC06024741

 MMsINC code: MMs03499701
Type: Neutral
Formula: C25H32N4S
SMILES:   S=C(Nc1c(cccc1CC)CC)N(Cc1ccc(cc1)C)CCCn1ccnc1
InChI:   InChI=1/C25H32N4S/c1-4-22-8-6-9-23(5-2)24(22)27-25(30)29(16-7-15-28-17-14-26-19-28)18-21-12-10-20(3)11-13-21/h6,8-14,17,19H,4-5,7,15-16,18H2,1-3H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.625 g/mol  logS: -6.86332  SlogP: 6.13836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795519  Sterimol/B1: 2.4656  Sterimol/B2: 5.16018  Sterimol/B3: 5.74729
  Sterimol/B4: 8.40457  Sterimol/L: 16.4247 
 
 Surface and Volume Properties
  Accessible surface: 701.041  Positive charged surface: 457.26  Negative charged surface: 243.781  Volume: 436.75
  Hydrophobic surface: 583.862  Hydrophilic surface: 117.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.