MMsINC Database Search


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MMsINC code: MMs02006771

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1ccccc1C(=O)NCCc1cc2c(nc1O)cc(cc2)C

InChI:

InChI=1/C20H20N2O3/c1-13-7-8-14-12-15(19(23)22-17(14)11-13)9-10-21-20(24)16-5-3-4-6-18(16)25-2/h3-8,11-12H,9-10H2,1-2H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5704 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.42253	SlogP: 3.22989	Reactive groups: 0

Topological Properties
Globularity: 0.0466357	Sterimol/B1: 3.99526	Sterimol/B2: 4.38717	Sterimol/B3: 4.62022
Sterimol/B4: 5.60743	Sterimol/L: 19.5411

Surface and Volume Properties
Accessible surface: 617.476	Positive charged surface: 393.191	Negative charged surface: 218.975	Volume: 327.75
Hydrophobic surface: 504.903	Hydrophilic surface: 112.573

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.