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COMGENEX-ZINC04925751

 MMsINC code: MMs01169893
Type: Neutral
Formula: C21H30N4O3S
SMILES:   s1cc(nc1CN(CCOC)C(=O)Nc1ccc(cc1)C(C)C)C(=O)NC(C)C
InChI:   InChI=1/C21H30N4O3S/c1-14(2)16-6-8-17(9-7-16)23-21(27)25(10-11-28-5)12-19-24-18(13-29-19)20(26)22-15(3)4/h6-9,13-15H,10-12H2,1-5H3,(H,22,26)(H,23,27)

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Potential Energy
Epot(MMFF94)=65.1337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.562 g/mol  logS: -4.39202  SlogP: 4.3516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574307  Sterimol/B1: 3.75975  Sterimol/B2: 4.83621  Sterimol/B3: 4.91709
  Sterimol/B4: 7.45971  Sterimol/L: 21.0385 
 
 Surface and Volume Properties
  Accessible surface: 756.102  Positive charged surface: 525.448  Negative charged surface: 230.654  Volume: 413.5
  Hydrophobic surface: 599.672  Hydrophilic surface: 156.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.