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COMGENEX-ZINC04780491

 MMsINC code: MMs01159599
Type: Neutral
Formula: C24H34N4O3
SMILES:   O(CCN(Cc1n(ccc1)C)C(=O)CN(CC=C)C(=O)Nc1ccc(cc1)C(C)C)C
InChI:   InChI=1/C24H34N4O3/c1-6-13-28(24(30)25-21-11-9-20(10-12-21)19(2)3)18-23(29)27(15-16-31-5)17-22-8-7-14-26(22)4/h6-12,14,19H,1,13,15-18H2,2-5H3,(H,25,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.561 g/mol  logS: -3.79006  SlogP: 4.4692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102339  Sterimol/B1: 4.39197  Sterimol/B2: 5.25103  Sterimol/B3: 5.4139
  Sterimol/B4: 7.72199  Sterimol/L: 19.5853 
 
 Surface and Volume Properties
  Accessible surface: 759.923  Positive charged surface: 541.868  Negative charged surface: 218.055  Volume: 441
  Hydrophobic surface: 600.382  Hydrophilic surface: 159.541
 
 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.