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COMGENEX-ZINC06723079

 MMsINC code: MMs01193754
Type: Neutral
Formula: C20H28N4O3S
SMILES:   s1cccc1C(=O)N(Cc1cc(NC(=O)NCC)ccc1N(C)C)CCOC
InChI:   InChI=1/C20H28N4O3S/c1-5-21-20(26)22-16-8-9-17(23(2)3)15(13-16)14-24(10-11-27-4)19(25)18-7-6-12-28-18/h6-9,12-13H,5,10-11,14H2,1-4H3,(H2,21,22,26)

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Potential Energy
Epot(MMFF94)=195.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.535 g/mol  logS: -3.44016  SlogP: 3.5107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124613  Sterimol/B1: 3.64958  Sterimol/B2: 4.43897  Sterimol/B3: 4.73653
  Sterimol/B4: 7.7482  Sterimol/L: 18.0679 
 
 Surface and Volume Properties
  Accessible surface: 669.158  Positive charged surface: 511.225  Negative charged surface: 157.933  Volume: 388.75
  Hydrophobic surface: 557.463  Hydrophilic surface: 111.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.