MMsINC Database Search


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MMsINC code: MMs00280734

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(C)c1ccccc1NC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.955 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.3991	SlogP: 4.1398	Reactive groups: 0

Topological Properties
Globularity: 0.0226223	Sterimol/B1: 2.68038	Sterimol/B2: 3.42544	Sterimol/B3: 3.51742
Sterimol/B4: 9.36603	Sterimol/L: 18.2953

Surface and Volume Properties
Accessible surface: 664.988	Positive charged surface: 448.78	Negative charged surface: 216.208	Volume: 369.25
Hydrophobic surface: 556.692	Hydrophilic surface: 108.296

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.