MMsINC Database Search


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MMsINC code: MMs02023514

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)c2c3c([nH]c2C)cccc3)cc1)CCCC

InChI:

InChI=1/C22H22N2O4/c1-3-4-13-28-22(27)15-9-11-16(12-10-15)24-21(26)20(25)19-14(2)23-18-8-6-5-7-17(18)19/h5-12,23H,3-4,13H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.719 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.71544	SlogP: 4.25462	Reactive groups: 0

Topological Properties
Globularity: 0.0372413	Sterimol/B1: 3.80396	Sterimol/B2: 4.06995	Sterimol/B3: 4.62714
Sterimol/B4: 5.99612	Sterimol/L: 21.8896

Surface and Volume Properties
Accessible surface: 697.766	Positive charged surface: 414.196	Negative charged surface: 279.121	Volume: 367.125
Hydrophobic surface: 541.966	Hydrophilic surface: 155.8

Pharmacophoric Properties
Hydrogen bond donors: 2	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.