MMsINC Database Search


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MMsINC code: MMs00261127

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

o1cccc1C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C19H16N2O2/c1-2-21-16-7-4-3-6-14(16)15-12-13(9-10-17(15)21)20-19(22)18-8-5-11-23-18/h3-12H,2H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4862 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -5.46424	SlogP: 4.9261	Reactive groups: 0

Topological Properties
Globularity: 0.0202437	Sterimol/B1: 2.09067	Sterimol/B2: 2.39537	Sterimol/B3: 3.42429
Sterimol/B4: 8.17955	Sterimol/L: 16.0811

Surface and Volume Properties
Accessible surface: 554.83	Positive charged surface: 299.103	Negative charged surface: 243.463	Volume: 297.625
Hydrophobic surface: 479.358	Hydrophilic surface: 75.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.