MMsINC Database Search


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MMsINC code: MMs03964643

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O1CCN(CC1)c1ccc(NC(=O)c2c3c(ccc2)cccc3)cc1C(OC)=O

InChI:

InChI=1/C23H22N2O4/c1-28-23(27)20-15-17(9-10-21(20)25-11-13-29-14-12-25)24-22(26)19-8-4-6-16-5-2-3-7-18(16)19/h2-10,15H,11-14H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.891 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -5.83337	SlogP: 3.7153	Reactive groups: 0

Topological Properties
Globularity: 0.0546375	Sterimol/B1: 2.14262	Sterimol/B2: 2.29872	Sterimol/B3: 5.44935
Sterimol/B4: 8.82037	Sterimol/L: 18.1842

Surface and Volume Properties
Accessible surface: 658.888	Positive charged surface: 456.832	Negative charged surface: 191.776	Volume: 369.25
Hydrophobic surface: 583.26	Hydrophilic surface: 75.628

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.