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COMGENEX-ZINC04375192

 MMsINC code: MMs01133809
Type: Neutral
Formula: C23H31FN4OS
SMILES:   s1nc(nc1N1CCC(CC1)CNC(=O)CCC1CCCC1)Cc1ccc(F)cc1
InChI:   InChI=1/C23H31FN4OS/c24-20-8-5-18(6-9-20)15-21-26-23(30-27-21)28-13-11-19(12-14-28)16-25-22(29)10-7-17-3-1-2-4-17/h5-6,8-9,17,19H,1-4,7,10-16H2,(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.592 g/mol  logS: -6.6647  SlogP: 4.57097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383267  Sterimol/B1: 3.61351  Sterimol/B2: 4.11694  Sterimol/B3: 4.52332
  Sterimol/B4: 5.36213  Sterimol/L: 23.8514 
 
 Surface and Volume Properties
  Accessible surface: 762.17  Positive charged surface: 567.931  Negative charged surface: 194.239  Volume: 419.125
  Hydrophobic surface: 676.406  Hydrophilic surface: 85.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.