MMsINC Database Search


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MMsINC code: MMs02991286

Type: Neutral
Formula: C₂₁H₂₀N₂O₃

SMILES:

O(C(CNC(=O)c1ccccc1)C)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H20N2O3/c1-15(14-22-20(24)17-9-3-2-4-10-17)26-21(25)23-19-13-7-11-16-8-5-6-12-18(16)19/h2-13,15H,14H2,1H3,(H,22,24)(H,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5397 kcal/mol

Physical Properties
Molecular Weight: 348.402 g/mol	logS: -5.80935	SlogP: 4.2068	Reactive groups: 0

Topological Properties
Globularity: 0.102354	Sterimol/B1: 2.12527	Sterimol/B2: 4.71589	Sterimol/B3: 5.12717
Sterimol/B4: 9.98061	Sterimol/L: 17.4383

Surface and Volume Properties
Accessible surface: 635.01	Positive charged surface: 351.574	Negative charged surface: 271.764	Volume: 338.875
Hydrophobic surface: 539.474	Hydrophilic surface: 95.536

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.