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COMGENEX-ZINC06869091

 MMsINC code: MMs01217510
Type: Neutral
Formula: C23H30N4OS
SMILES:   S(Cc1ccc(cc1)C(=O)NC1CC1)c1nc(cc(n1)N1CCCCC1C)CC
InChI:   InChI=1/C23H30N4OS/c1-3-19-14-21(27-13-5-4-6-16(27)2)26-23(25-19)29-15-17-7-9-18(10-8-17)22(28)24-20-11-12-20/h7-10,14,16,20H,3-6,11-13,15H2,1-2H3,(H,24,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.586 g/mol  logS: -6.21248  SlogP: 4.86867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594032  Sterimol/B1: 2.57425  Sterimol/B2: 3.12163  Sterimol/B3: 5.51128
  Sterimol/B4: 9.67148  Sterimol/L: 21.1681 
 
 Surface and Volume Properties
  Accessible surface: 756.298  Positive charged surface: 506.49  Negative charged surface: 249.809  Volume: 416.125
  Hydrophobic surface: 573.704  Hydrophilic surface: 182.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.