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COMGENEX-ZINC06682982

 MMsINC code: MMs01181140
Type: Neutral
Formula: C22H21N3O2S
SMILES:   s1ccnc1CN(C(C)c1ccccc1)C(=O)CN1Cc2c(cccc2)C1=O
InChI:   InChI=1/C22H21N3O2S/c1-16(17-7-3-2-4-8-17)25(14-20-23-11-12-28-20)21(26)15-24-13-18-9-5-6-10-19(18)22(24)27/h2-12,16H,13-15H2,1H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -4.17846  SlogP: 4.5172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11372  Sterimol/B1: 3.55342  Sterimol/B2: 4.22011  Sterimol/B3: 7.1868
  Sterimol/B4: 7.21733  Sterimol/L: 14.9208 
 
 Surface and Volume Properties
  Accessible surface: 638.885  Positive charged surface: 377.675  Negative charged surface: 261.211  Volume: 372.875
  Hydrophobic surface: 555.403  Hydrophilic surface: 83.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.