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PUBCHEM-ZINC00745199

 MMsINC code: MMs02736224
Type: Neutral
Formula: C24H29N3O
SMILES:   O=C(Nc1n(nc(c1)C(C)(C)C)-c1cccc(C)c1C)CCc1ccccc1
InChI:   InChI=1/C24H29N3O/c1-17-10-9-13-20(18(17)2)27-22(16-21(26-27)24(3,4)5)25-23(28)15-14-19-11-7-6-8-12-19/h6-13,16H,14-15H2,1-5H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.516 g/mol  logS: -5.31652  SlogP: 5.35791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781244  Sterimol/B1: 2.5027  Sterimol/B2: 3.08271  Sterimol/B3: 4.60447
  Sterimol/B4: 11.1099  Sterimol/L: 17.0842 
 
 Surface and Volume Properties
  Accessible surface: 700.135  Positive charged surface: 427.687  Negative charged surface: 272.447  Volume: 396.75
  Hydrophobic surface: 613.576  Hydrophilic surface: 86.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.