MMsINC Database Search


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MMsINC code: MMs00121142

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

OC(=O)c1ccccc1-c1ccccc1C(=O)NCCc1ccccc1

InChI:

InChI=1/C22H19NO3/c24-21(23-15-14-16-8-2-1-3-9-16)19-12-6-4-10-17(19)18-11-5-7-13-20(18)22(25)26/h1-13H,14-15H2,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.043 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.75616	SlogP: 4.02427	Reactive groups: 0

Topological Properties
Globularity: 0.118599	Sterimol/B1: 3.75201	Sterimol/B2: 5.10576	Sterimol/B3: 5.23922
Sterimol/B4: 7.01527	Sterimol/L: 15.737

Surface and Volume Properties
Accessible surface: 609.968	Positive charged surface: 357.423	Negative charged surface: 250.864	Volume: 338.125
Hydrophobic surface: 524.393	Hydrophilic surface: 85.575

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00121143
ASINEX-ZINC00341520