MMsINC Database Search


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MMsINC code: MMs00749262

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O=C1N(N(C(=O)C1(CCCC)CC(OC)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H24N2O4/c1-3-4-15-22(16-19(25)28-2)20(26)23(17-11-7-5-8-12-17)24(21(22)27)18-13-9-6-10-14-18/h5-14H,3-4,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3184 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.42618	SlogP: 3.7211	Reactive groups: 1

Topological Properties
Globularity: 0.454701	Sterimol/B1: 3.26232	Sterimol/B2: 4.81332	Sterimol/B3: 5.80952
Sterimol/B4: 9.23216	Sterimol/L: 12.9525

Surface and Volume Properties
Accessible surface: 626.015	Positive charged surface: 408.808	Negative charged surface: 217.207	Volume: 369.875
Hydrophobic surface: 541.467	Hydrophilic surface: 84.548

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.