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COMGENEX-ZINC06694929

 MMsINC code: MMs01186521
Type: Neutral
Formula: C21H30N4O2S
SMILES:   S(Cc1cc(ccc1)C(=O)NCCOC)c1nc(C)c(C)c(n1)N(CCC)C
InChI:   InChI=1/C21H30N4O2S/c1-6-11-25(4)19-15(2)16(3)23-21(24-19)28-14-17-8-7-9-18(13-17)20(26)22-10-12-27-5/h7-9,13H,6,10-12,14H2,1-5H3,(H,22,26)

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Potential Energy
Epot(MMFF94)=91.6485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.563 g/mol  logS: -5.20906  SlogP: 3.87454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532382  Sterimol/B1: 2.2357  Sterimol/B2: 4.02203  Sterimol/B3: 5.33612
  Sterimol/B4: 9.1319  Sterimol/L: 22.4043 
 
 Surface and Volume Properties
  Accessible surface: 760.966  Positive charged surface: 556.212  Negative charged surface: 204.754  Volume: 406.875
  Hydrophobic surface: 630.372  Hydrophilic surface: 130.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.