MMsINC Database Search


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MMsINC code: MMs00847041

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

O=C(Nc1ncc(cc1)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H16N2O/c1-14-7-12-18(20-13-14)21-19(22)17-10-8-16(9-11-17)15-5-3-2-4-6-15/h2-13H,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5487 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -4.99484	SlogP: 4.30932	Reactive groups: 0

Topological Properties
Globularity: 0.00202283	Sterimol/B1: 2.05522	Sterimol/B2: 2.49288	Sterimol/B3: 3.80989
Sterimol/B4: 4.16015	Sterimol/L: 19.3413

Surface and Volume Properties
Accessible surface: 557.628	Positive charged surface: 305.874	Negative charged surface: 241.522	Volume: 290.25
Hydrophobic surface: 503.032	Hydrophilic surface: 54.596

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.