MMsINC Database Search


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MMsINC code: MMs00593113

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

o1nc(-c2ccccc2)c(C(=O)Nc2ccc(cc2)CC)c1C

InChI:

InChI=1/C19H18N2O2/c1-3-14-9-11-16(12-10-14)20-19(22)17-13(2)23-21-18(17)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0497 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -5.69893	SlogP: 4.46469	Reactive groups: 0

Topological Properties
Globularity: 0.0558445	Sterimol/B1: 3.03633	Sterimol/B2: 3.61205	Sterimol/B3: 4.9876
Sterimol/B4: 7.52019	Sterimol/L: 15.01

Surface and Volume Properties
Accessible surface: 570.065	Positive charged surface: 314.236	Negative charged surface: 255.829	Volume: 305
Hydrophobic surface: 485.584	Hydrophilic surface: 84.481

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.