MMsINC Database Search


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MMsINC code: MMs01259587

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC(=O)NC(C)C)=O

InChI:

InChI=1/C22H22N2O4/c1-14(2)23-21(25)13-28-22(26)18-12-20(15-8-10-16(27-3)11-9-15)24-19-7-5-4-6-17(18)19/h4-12,14H,13H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.1 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.6277	SlogP: 3.5918	Reactive groups: 0

Topological Properties
Globularity: 0.0214249	Sterimol/B1: 2.52755	Sterimol/B2: 4.13917	Sterimol/B3: 7.12219
Sterimol/B4: 8.95821	Sterimol/L: 16.9821

Surface and Volume Properties
Accessible surface: 687.665	Positive charged surface: 438.609	Negative charged surface: 237.508	Volume: 369.5
Hydrophobic surface: 542.672	Hydrophilic surface: 144.993

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.