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COMGENEX-ZINC04423137

 MMsINC code: MMs01138831
Type: Neutral
Formula: C23H30N4O3
SMILES:   o1nc(nc1-c1ccccc1)CC(=O)N1CC(N(CC1)C(=O)CCC1CCCC1)C
InChI:   InChI=1/C23H30N4O3/c1-17-16-26(13-14-27(17)21(28)12-11-18-7-5-6-8-18)22(29)15-20-24-23(30-25-20)19-9-3-2-4-10-19/h2-4,9-10,17-18H,5-8,11-16H2,1H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.518 g/mol  logS: -6.51116  SlogP: 3.30877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043516  Sterimol/B1: 2.24189  Sterimol/B2: 2.81855  Sterimol/B3: 5.72489
  Sterimol/B4: 7.77424  Sterimol/L: 23.1247 
 
 Surface and Volume Properties
  Accessible surface: 733.868  Positive charged surface: 514.502  Negative charged surface: 219.366  Volume: 404.25
  Hydrophobic surface: 618.814  Hydrophilic surface: 115.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.