MMsINC Database Search


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MMsINC code: MMs02714114

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

O(C(C(=O)c1ccccc1)C)c1cc(NC(=O)c2ccccc2)ccc1

InChI:

InChI=1/C22H19NO3/c1-16(21(24)17-9-4-2-5-10-17)26-20-14-8-13-19(15-20)23-22(25)18-11-6-3-7-12-18/h2-16H,1H3,(H,23,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.594 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -5.83171	SlogP: 4.5891	Reactive groups: 0

Topological Properties
Globularity: 0.0300187	Sterimol/B1: 2.45755	Sterimol/B2: 4.01453	Sterimol/B3: 4.96579
Sterimol/B4: 6.01919	Sterimol/L: 20.1927

Surface and Volume Properties
Accessible surface: 625.175	Positive charged surface: 330.325	Negative charged surface: 294.85	Volume: 339.625
Hydrophobic surface: 531.718	Hydrophilic surface: 93.457

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.