MMsINC Database Search


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MMsINC code: MMs02686840

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

OC(=O)c1ccccc1-c1ccccc1C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C22H19NO3/c1-14-8-7-13-20(15(14)2)23-21(24)18-11-5-3-9-16(18)17-10-4-6-12-19(17)22(25)26/h3-13H,1-2H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.377 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -6.38504	SlogP: 4.92094	Reactive groups: 0

Topological Properties
Globularity: 0.123669	Sterimol/B1: 3.71534	Sterimol/B2: 4.94224	Sterimol/B3: 5.5741
Sterimol/B4: 6.40294	Sterimol/L: 14.0479

Surface and Volume Properties
Accessible surface: 581.767	Positive charged surface: 337.268	Negative charged surface: 243.154	Volume: 335.5
Hydrophobic surface: 508.893	Hydrophilic surface: 72.874

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

MMs02686841
PUBCHEM-ZINC00455052