MMsINC Database Search


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MMsINC code: MMs00159011

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1ccc(cc1)CCNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCC

InChI:

InChI=1/C22H24N2O4/c1-3-14-24-18-7-5-4-6-17(18)20(25)19(22(24)27)21(26)23-13-12-15-8-10-16(28-2)11-9-15/h4-11,25H,3,12-14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0517 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.37417	SlogP: 3.07977	Reactive groups: 0

Topological Properties
Globularity: 0.0210654	Sterimol/B1: 2.25116	Sterimol/B2: 3.36231	Sterimol/B3: 3.53482
Sterimol/B4: 9.19263	Sterimol/L: 20.3348

Surface and Volume Properties
Accessible surface: 674.725	Positive charged surface: 440.44	Negative charged surface: 234.285	Volume: 369.75
Hydrophobic surface: 538.841	Hydrophilic surface: 135.884

Pharmacophoric Properties
Hydrogen bond donors: 2	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.