MMsINC Database Search


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MMsINC code: MMs00201635

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O1c2c(ccc(OC(=O)C(C)(C)C)c2)C(=O)C(c2nc3c(n2C)cccc3)=C1C

InChI:

InChI=1/C23H22N2O4/c1-13-19(21-24-16-8-6-7-9-17(16)25(21)5)20(26)15-11-10-14(12-18(15)28-13)29-22(27)23(2,3)4/h6-12H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.191 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -5.6698	SlogP: 4.8903	Reactive groups: 1

Topological Properties
Globularity: 0.0342808	Sterimol/B1: 2.24621	Sterimol/B2: 2.39329	Sterimol/B3: 4.80255
Sterimol/B4: 6.79293	Sterimol/L: 20.0248

Surface and Volume Properties
Accessible surface: 660.1	Positive charged surface: 400.496	Negative charged surface: 259.605	Volume: 373.375
Hydrophobic surface: 550.161	Hydrophilic surface: 109.939

Pharmacophoric Properties
Hydrogen bond donors: 0	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.