MMsINC Database Search


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MMsINC code: MMs00593616

Type: Neutral
Formula: C₂₂H₁₇NO₂

SMILES:

O1c2c(cccc2)C(c2c1cccc2)C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C22H17NO2/c24-22(23-14-13-15-7-1-4-10-18(15)23)21-16-8-2-5-11-19(16)25-20-12-6-3-9-17(20)21/h1-12,21H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5751 kcal/mol

Physical Properties
Molecular Weight: 327.383 g/mol	logS: -5.68563	SlogP: 4.51347	Reactive groups: 0

Topological Properties
Globularity: 0.190254	Sterimol/B1: 3.40754	Sterimol/B2: 5.37155	Sterimol/B3: 5.8911
Sterimol/B4: 6.1584	Sterimol/L: 13.8601

Surface and Volume Properties
Accessible surface: 554.935	Positive charged surface: 309.903	Negative charged surface: 245.031	Volume: 317.625
Hydrophobic surface: 539.302	Hydrophilic surface: 15.633

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.