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PUBCHEM-ZINC00398230

MMsINC code: MMs02674608

Type: Neutral
Formula: C21H28N2O
SMILES:   O=C(Nc1c(cccc1C(C)C)C(C)C)Nc1ccc(cc1C)C
InChI:   InChI=1/C21H28N2O/c1-13(2)17-8-7-9-18(14(3)4)20(17)23-21(24)22-19-11-10-15(5)12-16(19)6/h7-14H,1-6H3,(H2,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.0496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.468 g/mol  logS: -6.26826  SlogP: 6.19424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158153  Sterimol/B1: 2.79108  Sterimol/B2: 5.23843  Sterimol/B3: 5.4817
  Sterimol/B4: 5.92523  Sterimol/L: 15.451 
 
 Surface and Volume Properties
  Accessible surface: 616.771  Positive charged surface: 405.182  Negative charged surface: 211.589  Volume: 350.25
  Hydrophobic surface: 514.848  Hydrophilic surface: 101.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.