MMsINC Database Search


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MMsINC code: MMs00624540

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O1C(CN(CC1C)C(=O)c1cc(NC(=O)c2ccccc2)ccc1)C

InChI:

InChI=1/C20H22N2O3/c1-14-12-22(13-15(2)25-14)20(24)17-9-6-10-18(11-17)21-19(23)16-7-4-3-5-8-16/h3-11,14-15H,12-13H2,1-2H3,(H,21,23)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.894 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -4.34091	SlogP: 3.1883	Reactive groups: 0

Topological Properties
Globularity: 0.0744502	Sterimol/B1: 2.12441	Sterimol/B2: 2.21758	Sterimol/B3: 5.0356
Sterimol/B4: 8.84262	Sterimol/L: 16.6221

Surface and Volume Properties
Accessible surface: 599.896	Positive charged surface: 370.197	Negative charged surface: 229.698	Volume: 331.5
Hydrophobic surface: 481.579	Hydrophilic surface: 118.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.