MMsINC Database Search


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MMsINC code: MMs02350990

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

OCCn1c2c(c3c1cccc3)cc1c(ccnc1)c2C

InChI:

InChI=1/C18H16N2O/c1-12-14-6-7-19-11-13(14)10-16-15-4-2-3-5-17(15)20(8-9-21)18(12)16/h2-7,10-11,21H,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9768 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -3.99314	SlogP: 3.90982	Reactive groups: 0

Topological Properties
Globularity: 0.043083	Sterimol/B1: 2.25142	Sterimol/B2: 3.35974	Sterimol/B3: 3.86928
Sterimol/B4: 7.32308	Sterimol/L: 14.151

Surface and Volume Properties
Accessible surface: 486.407	Positive charged surface: 298.404	Negative charged surface: 166.334	Volume: 273.75
Hydrophobic surface: 418.355	Hydrophilic surface: 68.052

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.