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PUBCHEM-ZINC05139342

MMsINC code: MMs03211341

Type: Neutral
Formula: C21H18N2O2
SMILES:   O=C(c1cc(ccc1)C(C(=O)Nc1ncccc1)C)c1ccccc1
InChI:   InChI=1/C21H18N2O2/c1-15(21(25)23-19-12-5-6-13-22-19)17-10-7-11-18(14-17)20(24)16-8-3-2-4-9-16/h2-15H,1H3,(H,22,23,25)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.387 g/mol  logS: -4.74404  SlogP: 4.0548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651782  Sterimol/B1: 2.1903  Sterimol/B2: 3.95113  Sterimol/B3: 4.6107
  Sterimol/B4: 7.24943  Sterimol/L: 19.4173 
 
 Surface and Volume Properties
  Accessible surface: 599.467  Positive charged surface: 354.99  Negative charged surface: 244.477  Volume: 324.25
  Hydrophobic surface: 499.457  Hydrophilic surface: 100.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.