MMsINC Database Search


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MMsINC code: MMs00084609

Type: Neutral
Formula: C₁₉H₁₃NO₂

SMILES:

O=C1N(C(=O)c2c3c1cccc3ccc2)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1725 kcal/mol

Physical Properties
Molecular Weight: 287.318 g/mol	logS: -6.11039	SlogP: 3.94882	Reactive groups: 0

Topological Properties
Globularity: 0.0980121	Sterimol/B1: 2.3057	Sterimol/B2: 4.83717	Sterimol/B3: 4.84279
Sterimol/B4: 6.06933	Sterimol/L: 14.3467

Surface and Volume Properties
Accessible surface: 501.776	Positive charged surface: 264.117	Negative charged surface: 227.706	Volume: 275.375
Hydrophobic surface: 444.81	Hydrophilic surface: 56.966

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.