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COMGENEX-ZINC04706723

 MMsINC code: MMs01153175
Type: Neutral
Formula: C25H30N4O2
SMILES:   O=C(NCC(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccccc1C)CCc1ccccc1
InChI:   InChI=1/C25H30N4O2/c1-18-10-8-9-13-20(18)29-22(16-21(28-29)25(2,3)4)27-24(31)17-26-23(30)15-14-19-11-6-5-7-12-19/h5-13,16H,14-15,17H2,1-4H3,(H,26,30)(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.541 g/mol  logS: -5.01517  SlogP: 4.16569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414161  Sterimol/B1: 2.39115  Sterimol/B2: 5.10219  Sterimol/B3: 5.70147
  Sterimol/B4: 7.7154  Sterimol/L: 20.2193 
 
 Surface and Volume Properties
  Accessible surface: 765.753  Positive charged surface: 470.826  Negative charged surface: 294.927  Volume: 427.625
  Hydrophobic surface: 622.675  Hydrophilic surface: 143.078
 
 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.