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COMGENEX-ZINC06676000

 MMsINC code: MMs01178354
Type: Neutral
Formula: C23H21N3OS
SMILES:   s1ccnc1CN(C(=O)c1c2c(ncc1)cccc2)CCCc1ccccc1
InChI:   InChI=1/C23H21N3OS/c27-23(20-12-13-24-21-11-5-4-10-19(20)21)26(17-22-25-14-16-28-22)15-6-9-18-7-2-1-3-8-18/h1-5,7-8,10-14,16H,6,9,15,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.4523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.507 g/mol  logS: -4.51405  SlogP: 5.23287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112274  Sterimol/B1: 3.22999  Sterimol/B2: 4.74088  Sterimol/B3: 5.05776
  Sterimol/B4: 7.69918  Sterimol/L: 17.6584 
 
 Surface and Volume Properties
  Accessible surface: 646.364  Positive charged surface: 388.908  Negative charged surface: 255.342  Volume: 378.25
  Hydrophobic surface: 598.053  Hydrophilic surface: 48.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.