MMsINC Database Search


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MMsINC code: MMs02010657

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C)c1c(cccc1OC)C(=O)NCc1cc2cc(n(c2cc1)C)C

InChI:

InChI=1/C20H22N2O3/c1-13-10-15-11-14(8-9-17(15)22(13)2)12-21-20(23)16-6-5-7-18(24-3)19(16)25-4/h5-11H,12H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7468 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.89697	SlogP: 4.05952	Reactive groups: 0

Topological Properties
Globularity: 0.063699	Sterimol/B1: 2.49935	Sterimol/B2: 4.043	Sterimol/B3: 5.67008
Sterimol/B4: 5.99614	Sterimol/L: 19.1844

Surface and Volume Properties
Accessible surface: 635.04	Positive charged surface: 450.276	Negative charged surface: 179.199	Volume: 338.625
Hydrophobic surface: 581.815	Hydrophilic surface: 53.225

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.