MMsINC Database Search


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MMsINC code: MMs01824312

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

O=C1C2C3C(C(C1)c1c2cccc1)C(=O)N(CCc1ccccc1)C3=O

InChI:

InChI=1/C22H19NO3/c24-17-12-16-14-8-4-5-9-15(14)18(17)20-19(16)21(25)23(22(20)26)11-10-13-6-2-1-3-7-13/h1-9,16,18-20H,10-12H2/t16-,18-,19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9199 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -3.66007	SlogP: 2.68407	Reactive groups: 0

Topological Properties
Globularity: 0.0583026	Sterimol/B1: 3.55546	Sterimol/B2: 3.94016	Sterimol/B3: 3.9521
Sterimol/B4: 4.05459	Sterimol/L: 17.8477

Surface and Volume Properties
Accessible surface: 563.556	Positive charged surface: 312.144	Negative charged surface: 251.413	Volume: 325.5
Hydrophobic surface: 467.814	Hydrophilic surface: 95.742

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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: no related molecules available.