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ASINEX-ZINC00258518

MMsINC code: MMs00101234

Type: Neutral
Formula: C18H18N2O
SMILES:   O(C)c1cc2c(nc(cc2Nc2ccc(cc2)C)C)cc1
InChI:   InChI=1/C18H18N2O/c1-12-4-6-14(7-5-12)20-18-10-13(2)19-17-9-8-15(21-3)11-16(17)18/h4-11H,1-3H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=100.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.355 g/mol  logS: -4.43143  SlogP: 4.60384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298256  Sterimol/B1: 2.81693  Sterimol/B2: 3.1806  Sterimol/B3: 3.68963
  Sterimol/B4: 7.00063  Sterimol/L: 15.9515 
 
 Surface and Volume Properties
  Accessible surface: 537.473  Positive charged surface: 349.574  Negative charged surface: 183  Volume: 283.125
  Hydrophobic surface: 499.203  Hydrophilic surface: 38.27
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.