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COMGENEX-ZINC00962775

 MMsINC code: MMs01128320
Type: Neutral
Formula: C23H30N2O3S
SMILES:   s1cc(nc1CN(C(=O)c1ccc(cc1)C(C)(C)C)C1CCCCC1)C(OC)=O
InChI:   InChI=1/C23H30N2O3S/c1-23(2,3)17-12-10-16(11-13-17)21(26)25(18-8-6-5-7-9-18)14-20-24-19(15-29-20)22(27)28-4/h10-13,15,18H,5-9,14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=306.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.57 g/mol  logS: -5.91974  SlogP: 5.4687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.273844  Sterimol/B1: 4.37884  Sterimol/B2: 4.4814  Sterimol/B3: 5.35767
  Sterimol/B4: 6.77051  Sterimol/L: 16.1874 
 
 Surface and Volume Properties
  Accessible surface: 671.097  Positive charged surface: 448.291  Negative charged surface: 222.806  Volume: 404
  Hydrophobic surface: 535.621  Hydrophilic surface: 135.476
 
 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.