MMsINC Database Search


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MMsINC code: MMs00915057

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C(=O)c1ccc(NC(=O)Cn2cc(c3c2cccc3)C(=O)CC)cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2868 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -4.7882	SlogP: 4.3158	Reactive groups: 0

Topological Properties
Globularity: 0.127261	Sterimol/B1: 2.41833	Sterimol/B2: 2.55041	Sterimol/B3: 7.0747
Sterimol/B4: 8.32797	Sterimol/L: 19.171

Surface and Volume Properties
Accessible surface: 691.721	Positive charged surface: 430.547	Negative charged surface: 255.492	Volume: 368.625
Hydrophobic surface: 534.415	Hydrophilic surface: 157.306

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.