MMsINC Database Search


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MMsINC code: MMs00084607

Type: Neutral
Formula: C₁₉H₁₃NO₂

SMILES:

O=C1N(c2ccccc2C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C19H13NO2/c1-12-6-2-3-11-16(12)20-18(21)14-9-4-7-13-8-5-10-15(17(13)14)19(20)22/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6119 kcal/mol

Physical Properties
Molecular Weight: 287.318 g/mol	logS: -5.79694	SlogP: 3.94882	Reactive groups: 0

Topological Properties
Globularity: 0.127868	Sterimol/B1: 2.20952	Sterimol/B2: 4.83633	Sterimol/B3: 4.84303
Sterimol/B4: 6.263	Sterimol/L: 14.2015

Surface and Volume Properties
Accessible surface: 488.895	Positive charged surface: 248.885	Negative charged surface: 229.785	Volume: 275.5
Hydrophobic surface: 440.296	Hydrophilic surface: 48.599

Pharmacophoric Properties
Hydrogen bond donors: 0	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.