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CHEMDIV-ZINC04874315

 MMsINC code: MMs00959253
Type: Neutral
Formula: C25H33N3OS
SMILES:   s1cccc1-c1nc2c(cccc2)c(c1)C(=O)NCCCN(CC(C)C)CC(C)C
InChI:   InChI=1/C25H33N3OS/c1-18(2)16-28(17-19(3)4)13-8-12-26-25(29)21-15-23(24-11-7-14-30-24)27-22-10-6-5-9-20(21)22/h5-7,9-11,14-15,18-19H,8,12-13,16-17H2,1-4H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.625 g/mol  logS: -5.69844  SlogP: 5.6972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459505  Sterimol/B1: 3.6427  Sterimol/B2: 4.76713  Sterimol/B3: 5.13888
  Sterimol/B4: 8.63833  Sterimol/L: 19.3281 
 
 Surface and Volume Properties
  Accessible surface: 756.993  Positive charged surface: 468.008  Negative charged surface: 283.771  Volume: 437.625
  Hydrophobic surface: 627.644  Hydrophilic surface: 129.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00959254
CHEMDIV-ZINC04874315