MMsINC Database Search


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MMsINC code: MMs00517414

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O(C)c1cc(N2C(=O)\C(=C\c3ccc(N(CC)CC)cc3)\C(=O)NC2=O)ccc1

InChI:

InChI=1/C22H23N3O4/c1-4-24(5-2)16-11-9-15(10-12-16)13-19-20(26)23-22(28)25(21(19)27)17-7-6-8-18(14-17)29-3/h6-14H,4-5H2,1-3H3,(H,23,26,28)/b19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.329 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -5.16118	SlogP: 3.2078	Reactive groups: 0

Topological Properties
Globularity: 0.0488298	Sterimol/B1: 2.41286	Sterimol/B2: 3.75353	Sterimol/B3: 4.8568
Sterimol/B4: 6.67556	Sterimol/L: 19.7901

Surface and Volume Properties
Accessible surface: 666.972	Positive charged surface: 439.46	Negative charged surface: 227.512	Volume: 374.125
Hydrophobic surface: 476.029	Hydrophilic surface: 190.943

Pharmacophoric Properties
Hydrogen bond donors: 1	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.