MMsINC Database Search


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MMsINC code: MMs00610026

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(Nc1c2ncccc2ccc1)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4984 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.89125	SlogP: 4.10394	Reactive groups: 0

Topological Properties
Globularity: 0.0155472	Sterimol/B1: 2.30677	Sterimol/B2: 3.36636	Sterimol/B3: 3.59754
Sterimol/B4: 6.29246	Sterimol/L: 15.8826

Surface and Volume Properties
Accessible surface: 531.537	Positive charged surface: 313.263	Negative charged surface: 211.756	Volume: 278.75
Hydrophobic surface: 479.901	Hydrophilic surface: 51.636

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.