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ASINEX-ZINC00907831

 MMsINC code: MMs00215650
Type: Neutral
Formula: C25H29N3O2S
SMILES:   S=C(N(Cc1cc2c(nc1O)cc(cc2C)C)Cc1ccccc1)NCC1OCCC1
InChI:   InChI=1/C25H29N3O2S/c1-17-11-18(2)22-13-20(24(29)27-23(22)12-17)16-28(15-19-7-4-3-5-8-19)25(31)26-14-21-9-6-10-30-21/h3-5,7-8,11-13,21H,6,9-10,14-16H2,1-2H3,(H,26,31)(H,27,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.592 g/mol  logS: -6.66843  SlogP: 5.14574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862777  Sterimol/B1: 3.63173  Sterimol/B2: 4.2286  Sterimol/B3: 5.46592
  Sterimol/B4: 9.22006  Sterimol/L: 17.7209 
 
 Surface and Volume Properties
  Accessible surface: 727.226  Positive charged surface: 457.864  Negative charged surface: 263.647  Volume: 430
  Hydrophobic surface: 589.344  Hydrophilic surface: 137.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.