MMsINC Database Search


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MMsINC code: MMs00598022

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1c2c3c(CCc3ccc2)cc1

InChI:

InChI=1/C20H17NO2/c1-23-16-10-7-15(8-11-16)20(22)21-18-12-9-14-6-5-13-3-2-4-17(18)19(13)14/h2-4,7-12H,5-6H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.413 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -6.12893	SlogP: 4.19924	Reactive groups: 0

Topological Properties
Globularity: 0.0144326	Sterimol/B1: 2.49531	Sterimol/B2: 3.05024	Sterimol/B3: 4.07656
Sterimol/B4: 5.84056	Sterimol/L: 17.4358

Surface and Volume Properties
Accessible surface: 554.141	Positive charged surface: 340.883	Negative charged surface: 201.624	Volume: 296.25
Hydrophobic surface: 512.045	Hydrophilic surface: 42.096

Pharmacophoric Properties
Hydrogen bond donors: 1	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.