MMsINC Database Search


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MMsINC code: MMs01916937

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

OC(=O)c1ccc(cc1)Cn1c(ccc1C)-c1ccccc1

InChI:

InChI=1/C19H17NO2/c1-14-7-12-18(16-5-3-2-4-6-16)20(14)13-15-8-10-17(11-9-15)19(21)22/h2-12H,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.306 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.16798	SlogP: 4.47642	Reactive groups: 0

Topological Properties
Globularity: 0.112331	Sterimol/B1: 2.54512	Sterimol/B2: 3.16909	Sterimol/B3: 3.92808
Sterimol/B4: 8.66093	Sterimol/L: 14.4944

Surface and Volume Properties
Accessible surface: 514.525	Positive charged surface: 276.482	Negative charged surface: 238.043	Volume: 289.5
Hydrophobic surface: 400.016	Hydrophilic surface: 114.509

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01916938
IBS-ZINC05034986