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COMGENEX-ZINC04379133

 MMsINC code: MMs01134840
Type: Neutral
Formula: C25H30N4O2
SMILES:   O=C(Nc1n(nc(c1)-c1ccccc1)-c1ccc(cc1C)C)CN(C(=O)C)CCCC
InChI:   InChI=1/C25H30N4O2/c1-5-6-14-28(20(4)30)17-25(31)26-24-16-22(21-10-8-7-9-11-21)27-29(24)23-13-12-18(2)15-19(23)3/h7-13,15-16H,5-6,14,17H2,1-4H3,(H,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -6.19985  SlogP: 4.74324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124371  Sterimol/B1: 2.32789  Sterimol/B2: 7.37379  Sterimol/B3: 7.66204
  Sterimol/B4: 8.70157  Sterimol/L: 17.4238 
 
 Surface and Volume Properties
  Accessible surface: 767.377  Positive charged surface: 469.514  Negative charged surface: 297.863  Volume: 429.75
  Hydrophobic surface: 674.696  Hydrophilic surface: 92.681
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.