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COMGENEX-ZINC05100603

 MMsINC code: MMs01175721
Type: Neutral
Formula: C23H35N3O
SMILES:   O=C(Nc1n(nc(c1)C(C)(C)C)-c1ccc(cc1)C)CC(CC(C)(C)C)C
InChI:   InChI=1/C23H35N3O/c1-16-9-11-18(12-10-16)26-20(14-19(25-26)23(6,7)8)24-21(27)13-17(2)15-22(3,4)5/h9-12,14,17H,13,15H2,1-8H3,(H,24,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=145.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.553 g/mol  logS: -6.74521  SlogP: 5.87912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576346  Sterimol/B1: 2.18515  Sterimol/B2: 3.61506  Sterimol/B3: 3.77022
  Sterimol/B4: 12.2886  Sterimol/L: 16.7474 
 
 Surface and Volume Properties
  Accessible surface: 702.337  Positive charged surface: 460.685  Negative charged surface: 241.652  Volume: 399.875
  Hydrophobic surface: 563.05  Hydrophilic surface: 139.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.