MMsINC Database Search


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MMsINC code: MMs01252909

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

o1nc(-c2ccccc2)c(C(OCC(=O)NCCCc2ccccc2)=O)c1C

InChI:

InChI=1/C22H22N2O4/c1-16-20(21(24-28-16)18-12-6-3-7-13-18)22(26)27-15-19(25)23-14-8-11-17-9-4-2-5-10-17/h2-7,9-10,12-13H,8,11,14-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2974 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.32524	SlogP: 3.55579	Reactive groups: 0

Topological Properties
Globularity: 0.0240906	Sterimol/B1: 2.18453	Sterimol/B2: 3.35927	Sterimol/B3: 3.70778
Sterimol/B4: 10.3691	Sterimol/L: 20.18

Surface and Volume Properties
Accessible surface: 699.18	Positive charged surface: 395.002	Negative charged surface: 304.178	Volume: 369.25
Hydrophobic surface: 588.473	Hydrophilic surface: 110.707

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.