MMsINC Database Search


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MMsINC code: MMs01523672

Type: Neutral
Formula: C₂₂H₁₉NO₃

SMILES:

O(CC(=O)Nc1ccc(cc1)-c1ccccc1)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C22H19NO3/c1-16(24)19-8-5-9-21(14-19)26-15-22(25)23-20-12-10-18(11-13-20)17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.35 kcal/mol

Physical Properties
Molecular Weight: 345.398 g/mol	logS: -6.17034	SlogP: 4.5737	Reactive groups: 0

Topological Properties
Globularity: 0.00866398	Sterimol/B1: 2.28345	Sterimol/B2: 3.01818	Sterimol/B3: 3.09687
Sterimol/B4: 5.83214	Sterimol/L: 21.8921

Surface and Volume Properties
Accessible surface: 654.494	Positive charged surface: 345.429	Negative charged surface: 296.608	Volume: 342
Hydrophobic surface: 555.967	Hydrophilic surface: 98.527

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