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COMGENEX-ZINC06801649

 MMsINC code: MMs01211023
Type: Neutral
Formula: C20H25N5O2S
SMILES:   s1c2n(nc(c2cc1C(=O)NCCNC(=O)NCC)C(C)C)-c1ccccc1
InChI:   InChI=1/C20H25N5O2S/c1-4-21-20(27)23-11-10-22-18(26)16-12-15-17(13(2)3)24-25(19(15)28-16)14-8-6-5-7-9-14/h5-9,12-13H,4,10-11H2,1-3H3,(H,22,26)(H2,21,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.519 g/mol  logS: -5.1607  SlogP: 3.2593  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0191036  Sterimol/B1: 3.49813  Sterimol/B2: 3.7499  Sterimol/B3: 5.44442
  Sterimol/B4: 7.33669  Sterimol/L: 20.7012 
 
 Surface and Volume Properties
  Accessible surface: 726.617  Positive charged surface: 456.239  Negative charged surface: 266.182  Volume: 385.25
  Hydrophobic surface: 542.928  Hydrophilic surface: 183.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.