MMsINC Database Search


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MMsINC code: MMs01330117

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccc(cc1)C(OCCC)=O)Cc1ccccc1

InChI:

InChI=1/C22H24N2O4/c1-2-12-28-22(27)17-8-10-19(11-9-17)23-21(26)18-13-20(25)24(15-18)14-16-6-4-3-5-7-16/h3-11,18H,2,12-15H2,1H3,(H,23,26)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.967 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.1194	SlogP: 3.507	Reactive groups: 0

Topological Properties
Globularity: 0.0234396	Sterimol/B1: 3.73542	Sterimol/B2: 3.7445	Sterimol/B3: 4.38434
Sterimol/B4: 4.51483	Sterimol/L: 22.9821

Surface and Volume Properties
Accessible surface: 696.346	Positive charged surface: 449.182	Negative charged surface: 247.165	Volume: 374.25
Hydrophobic surface: 555.381	Hydrophilic surface: 140.965

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

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.