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IFLAB-ZINC02722321

 MMsINC code: MMs02002071
Type: Neutral
Formula: C25H26N4S
SMILES:   S=C(Nc1cc(ccc1)C)N(Cc1cccnc1)CCc1c2c([nH]c1C)cccc2
InChI:   InChI=1/C25H26N4S/c1-18-7-5-9-21(15-18)28-25(30)29(17-20-8-6-13-26-16-20)14-12-22-19(2)27-24-11-4-3-10-23(22)24/h3-11,13,15-16,27H,12,14,17H2,1-2H3,(H,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.577 g/mol  logS: -6.19212  SlogP: 5.88781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976362  Sterimol/B1: 2.27872  Sterimol/B2: 3.56883  Sterimol/B3: 6.24368
  Sterimol/B4: 9.2757  Sterimol/L: 18.0574 
 
 Surface and Volume Properties
  Accessible surface: 695.669  Positive charged surface: 426.512  Negative charged surface: 264.693  Volume: 417.75
  Hydrophobic surface: 608.861  Hydrophilic surface: 86.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.