MMsINC Database Search


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MMsINC code: MMs01072073

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(C)c1ccc(OC)cc1NC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H19NO3/c1-24-18-12-13-20(25-2)19(14-18)22-21(23)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.209 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -5.88201	SlogP: 4.6231	Reactive groups: 0

Topological Properties
Globularity: 0.0110322	Sterimol/B1: 2.28823	Sterimol/B2: 2.52226	Sterimol/B3: 3.32152
Sterimol/B4: 8.58676	Sterimol/L: 19.0401

Surface and Volume Properties
Accessible surface: 604	Positive charged surface: 375.824	Negative charged surface: 217.642	Volume: 329.625
Hydrophobic surface: 554.039	Hydrophilic surface: 49.961

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.