MMsINC Database Search


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MMsINC code: MMs02708627

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

OC(=O)c1ccccc1C(=O)N(Cc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C22H19NO3/c1-16-11-13-18(14-12-16)23(15-17-7-3-2-4-8-17)21(24)19-9-5-6-10-20(19)22(25)26/h2-14H,15H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.546 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.4601	SlogP: 4.80662	Reactive groups: 0

Topological Properties
Globularity: 0.188621	Sterimol/B1: 3.51929	Sterimol/B2: 4.77386	Sterimol/B3: 4.92097
Sterimol/B4: 6.7663	Sterimol/L: 15.1433

Surface and Volume Properties
Accessible surface: 565.89	Positive charged surface: 318.839	Negative charged surface: 247.051	Volume: 338.5
Hydrophobic surface: 467.556	Hydrophilic surface: 98.334

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02708628
PUBCHEM-ZINC00577233