MMsINC Database Search


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MMsINC code: MMs02708607

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

OC(=O)c1ccccc1C(=O)N(Cc1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C22H19NO3/c1-16-8-7-11-18(14-16)23(15-17-9-3-2-4-10-17)21(24)19-12-5-6-13-20(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)=135.761 kcal/mol

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

Topological Properties
Globularity: 0.249021	Sterimol/B1: 2.21584	Sterimol/B2: 4.0723	Sterimol/B3: 5.47135
Sterimol/B4: 8.02065	Sterimol/L: 14.0843

Surface and Volume Properties
Accessible surface: 567.228	Positive charged surface: 321.414	Negative charged surface: 245.814	Volume: 337.125
Hydrophobic surface: 470.216	Hydrophilic surface: 97.012

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

MMs02708608
PUBCHEM-ZINC00577185