MMsINC Database Search


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MMsINC code: MMs02632821

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1ccc(cc1)C(NC(=O)CC)c1ccc2c(nccc2)c1O

InChI:

InChI=1/C20H20N2O3/c1-3-17(23)22-18(14-6-9-15(25-2)10-7-14)16-11-8-13-5-4-12-21-19(13)20(16)24/h4-12,18,24H,3H2,1-2H3,(H,22,23)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9463 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -3.78501	SlogP: 3.6601	Reactive groups: 0

Topological Properties
Globularity: 0.195854	Sterimol/B1: 2.39173	Sterimol/B2: 4.06442	Sterimol/B3: 4.29152
Sterimol/B4: 11.2109	Sterimol/L: 14.7396

Surface and Volume Properties
Accessible surface: 593.286	Positive charged surface: 401.78	Negative charged surface: 186.488	Volume: 328.25
Hydrophobic surface: 480.666	Hydrophilic surface: 112.62

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