MMsINC Database Search


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MMsINC code: MMs00896267

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

OC(=O)c1cc(n(Cc2ccccc2)c1C)-c1ccccc1

InChI:

InChI=1/C19H17NO2/c1-14-17(19(21)22)12-18(16-10-6-3-7-11-16)20(14)13-15-8-4-2-5-9-15/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)=79.7185 kcal/mol

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

Topological Properties
Globularity: 0.205828	Sterimol/B1: 2.68332	Sterimol/B2: 4.53033	Sterimol/B3: 5.34343
Sterimol/B4: 5.57659	Sterimol/L: 12.9663

Surface and Volume Properties
Accessible surface: 508.549	Positive charged surface: 282.39	Negative charged surface: 226.159	Volume: 291.875
Hydrophobic surface: 401.025	Hydrophilic surface: 107.524

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

MMs00896268
CHEMDIV-ZINC02944758