MMsINC Database Search


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MMsINC code: MMs02947213

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(NC)c1cc(nc2c1cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C18H16N2O/c1-12-7-9-13(10-8-12)17-11-15(18(21)19-2)14-5-3-4-6-16(14)20-17/h3-11H,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4324 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.98865	SlogP: 3.56982	Reactive groups: 0

Topological Properties
Globularity: 0.00686784	Sterimol/B1: 2.35264	Sterimol/B2: 2.51142	Sterimol/B3: 6.11487
Sterimol/B4: 6.34947	Sterimol/L: 14.7242

Surface and Volume Properties
Accessible surface: 529.198	Positive charged surface: 317.763	Negative charged surface: 200.814	Volume: 278.75
Hydrophobic surface: 469.115	Hydrophilic surface: 60.083

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.