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COMGENEX-ZINC04527537

 MMsINC code: MMs01145492
Type: Neutral
Formula: C22H25N3O3S
SMILES:   s1c2n(Cc3ccc(cc3)C)c(cc2cc1)C(=O)N1CCN(CC1)C(OCC)=O
InChI:   InChI=1/C22H25N3O3S/c1-3-28-22(27)24-11-9-23(10-12-24)20(26)19-14-18-8-13-29-21(18)25(19)15-17-6-4-16(2)5-7-17/h4-8,13-14H,3,9-12,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -5.04137  SlogP: 4.24022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404331  Sterimol/B1: 3.4721  Sterimol/B2: 3.76169  Sterimol/B3: 5.6057
  Sterimol/B4: 6.4654  Sterimol/L: 19.9936 
 
 Surface and Volume Properties
  Accessible surface: 691.669  Positive charged surface: 451.623  Negative charged surface: 234.351  Volume: 394
  Hydrophobic surface: 607.626  Hydrophilic surface: 84.043
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.