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COMGENEX-ZINC04707310

 MMsINC code: MMs01153223
Type: Neutral
Formula: C24H34N4O3
SMILES:   O1C(CN(CC1C)C(=O)CCC(=O)Nc1n(nc(c1)C(C)(C)C)-c1ccc(cc1)C)C
InChI:   InChI=1/C24H34N4O3/c1-16-7-9-19(10-8-16)28-21(13-20(26-28)24(4,5)6)25-22(29)11-12-23(30)27-14-17(2)31-18(3)15-27/h7-10,13,17-18H,11-12,14-15H2,1-6H3,(H,25,29)/t17-,18+

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Potential Energy
Epot(MMFF94)=121.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.561 g/mol  logS: -4.22108  SlogP: 3.83272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309001  Sterimol/B1: 2.17933  Sterimol/B2: 3.22988  Sterimol/B3: 3.8027
  Sterimol/B4: 12.2958  Sterimol/L: 18.6822 
 
 Surface and Volume Properties
  Accessible surface: 782.636  Positive charged surface: 524.727  Negative charged surface: 257.91  Volume: 433.375
  Hydrophobic surface: 611.986  Hydrophilic surface: 170.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.