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CHEMBRIDGE-ZINC01148960

MMsINC code: MMs00672038

Type: Neutral
Formula: C23H27N3O
SMILES:   O=C(NC(C)(C)c1cc(ccc1)C(C)=C)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H27N3O/c1-16(2)17-8-7-9-19(14-17)23(3,4)26-22(27)24-13-12-18-15-25-21-11-6-5-10-20(18)21/h5-11,14-15,25H,1,12-13H2,2-4H3,(H2,24,26,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.8268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.489 g/mol  logS: -5.57301  SlogP: 5.28947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0734849  Sterimol/B1: 2.37778  Sterimol/B2: 3.82233  Sterimol/B3: 5.2077
  Sterimol/B4: 8.19769  Sterimol/L: 19.024 
 
 Surface and Volume Properties
  Accessible surface: 687.06  Positive charged surface: 429.67  Negative charged surface: 252.701  Volume: 378.75
  Hydrophobic surface: 533.001  Hydrophilic surface: 154.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  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.