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COMGENEX-ZINC06801646

 MMsINC code: MMs01211019
Type: Neutral
Formula: C23H28N4O2S
SMILES:   s1c2n(nc(c2cc1C(=O)NCCCNC(=O)C1CCC1)CC)-c1ccc(cc1)C
InChI:   InChI=1/C23H28N4O2S/c1-3-19-18-14-20(22(29)25-13-5-12-24-21(28)16-6-4-7-16)30-23(18)27(26-19)17-10-8-15(2)9-11-17/h8-11,14,16H,3-7,12-13H2,1-2H3,(H,24,28)(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.569 g/mol  logS: -6.29027  SlogP: 3.99399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201647  Sterimol/B1: 2.03444  Sterimol/B2: 2.48712  Sterimol/B3: 4.06179
  Sterimol/B4: 11.6641  Sterimol/L: 20.8213 
 
 Surface and Volume Properties
  Accessible surface: 773.282  Positive charged surface: 370.457  Negative charged surface: 230.659  Volume: 416.125
  Hydrophobic surface: 655.406  Hydrophilic surface: 117.876
 
 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.