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COMGENEX-ZINC06689783

 MMsINC code: MMs01184953
Type: Neutral
Formula: C23H27N3OS
SMILES:   s1cccc1C(=O)N(Cc1nccn1Cc1ccccc1C)C1CCCCC1
InChI:   InChI=1/C23H27N3OS/c1-18-8-5-6-9-19(18)16-25-14-13-24-22(25)17-26(20-10-3-2-4-11-20)23(27)21-12-7-15-28-21/h5-9,12-15,20H,2-4,10-11,16-17H2,1H3

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Potential Energy
Epot(MMFF94)=147.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.555 g/mol  logS: -5.0426  SlogP: 5.80922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235995  Sterimol/B1: 2.81153  Sterimol/B2: 5.5981  Sterimol/B3: 6.59995
  Sterimol/B4: 7.5991  Sterimol/L: 13.6927 
 
 Surface and Volume Properties
  Accessible surface: 631.999  Positive charged surface: 403.247  Negative charged surface: 228.752  Volume: 387.875
  Hydrophobic surface: 593.912  Hydrophilic surface: 38.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.