MMsINC Database Search


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MMsINC code: MMs01420530

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

O(C(=O)c1ccc(cc1)-c1ccccc1)CC(=O)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8778 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -6.13346	SlogP: 4.0932	Reactive groups: 0

Topological Properties
Globularity: 0.016801	Sterimol/B1: 3.61715	Sterimol/B2: 3.6187	Sterimol/B3: 4.29942
Sterimol/B4: 4.63619	Sterimol/L: 22.7625

Surface and Volume Properties
Accessible surface: 655.038	Positive charged surface: 351.333	Negative charged surface: 292.069	Volume: 341.625
Hydrophobic surface: 561.048	Hydrophilic surface: 93.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.