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COMGENEX-ZINC06765632

 MMsINC code: MMs01201155
Type: Neutral
Formula: C23H30N4O2S
SMILES:   S(Cc1ccc(cc1)C(=O)NCC1OCCC1)c1nc(C)c(C)c(n1)N1CCCC1
InChI:   InChI=1/C23H30N4O2S/c1-16-17(2)25-23(26-21(16)27-11-3-4-12-27)30-15-18-7-9-19(10-8-18)22(28)24-14-20-6-5-13-29-20/h7-10,20H,3-6,11-15H2,1-2H3,(H,24,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.585 g/mol  logS: -5.78484  SlogP: 4.16114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446342  Sterimol/B1: 3.71254  Sterimol/B2: 3.75991  Sterimol/B3: 5.51391
  Sterimol/B4: 7.38987  Sterimol/L: 22.0704 
 
 Surface and Volume Properties
  Accessible surface: 765.316  Positive charged surface: 545.542  Negative charged surface: 219.774  Volume: 423.25
  Hydrophobic surface: 649.412  Hydrophilic surface: 115.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.