MMsINC Database Search


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MMsINC code: MMs00063946

Type: Neutral
Formula: C₁₉H₁₃NO₂

SMILES:

O=C1N(C(=O)c2c3c1cccc3ccc2)c1ccc(cc1)C

InChI:

InChI=1/C19H13NO2/c1-12-8-10-14(11-9-12)20-18(21)15-6-2-4-13-5-3-7-16(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)=95.1722 kcal/mol

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

Topological Properties
Globularity: 0.0520927	Sterimol/B1: 3.62266	Sterimol/B2: 3.62286	Sterimol/B3: 4.83752
Sterimol/B4: 4.84139	Sterimol/L: 15.1296

Surface and Volume Properties
Accessible surface: 503.333	Positive charged surface: 269.121	Negative charged surface: 224.198	Volume: 275
Hydrophobic surface: 444.36	Hydrophilic surface: 58.973

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.