MMsINC Database Search


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MMsINC code: MMs00491416

Type: Neutral
Formula: C₁₉H₁₃NO₂

SMILES:

O=C1N(C(=O)c2c1cc1c(c2)cccc1)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6482 kcal/mol

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

Topological Properties
Globularity: 0.00307752	Sterimol/B1: 2.31314	Sterimol/B2: 2.40467	Sterimol/B3: 2.52888
Sterimol/B4: 6.07135	Sterimol/L: 16.3486

Surface and Volume Properties
Accessible surface: 510.681	Positive charged surface: 262.672	Negative charged surface: 237.527	Volume: 274.75
Hydrophobic surface: 441.915	Hydrophilic surface: 68.766

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.