MMsINC Database Search


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MMsINC code: MMs02062025

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(CC(=O)Nc1cc(ccc1)C)c1c2c(ccc1)C(=O)N(C=C2)CC=C

InChI:

InChI=1/C21H20N2O3/c1-3-11-23-12-10-17-18(21(23)25)8-5-9-19(17)26-14-20(24)22-16-7-4-6-15(2)13-16/h3-10,12-13H,1,11,14H2,2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3721 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -4.83695	SlogP: 3.62502	Reactive groups: 0

Topological Properties
Globularity: 0.0264594	Sterimol/B1: 2.67845	Sterimol/B2: 4.13558	Sterimol/B3: 4.30274
Sterimol/B4: 6.08454	Sterimol/L: 20.3101

Surface and Volume Properties
Accessible surface: 634.898	Positive charged surface: 381.269	Negative charged surface: 253.629	Volume: 342
Hydrophobic surface: 502.816	Hydrophilic surface: 132.082

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.