MMsINC Database Search


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MMsINC code: MMs02096601

Type: Neutral
Formula: C₂₂H₂₂N₄O₄

SMILES:

O(C)c1ccc(cc1)CN1CCn2nc(cc2C1=O)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C22H22N4O4/c1-29-17-7-3-15(4-8-17)14-25-11-12-26-20(22(25)28)13-19(24-26)21(27)23-16-5-9-18(30-2)10-6-16/h3-10,13H,11-12,14H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.3428 kcal/mol

Physical Properties
Molecular Weight: 406.442 g/mol	logS: -4.0484	SlogP: 3.3414	Reactive groups: 0

Topological Properties
Globularity: 0.039979	Sterimol/B1: 2.2851	Sterimol/B2: 2.37008	Sterimol/B3: 5.83602
Sterimol/B4: 7.35108	Sterimol/L: 22.8958

Surface and Volume Properties
Accessible surface: 701.274	Positive charged surface: 485.066	Negative charged surface: 216.208	Volume: 376.5
Hydrophobic surface: 569.866	Hydrophilic surface: 131.408

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.