MMsINC Database Search


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MMsINC code: MMs03802446

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O1c2c(ccc3oc(N=Nc4ccc(N(CC)CC)cc4)c(O)c23)C(=CC1=O)C

InChI:

InChI=1/C22H21N3O4/c1-4-25(5-2)15-8-6-14(7-9-15)23-24-22-20(27)19-17(28-22)11-10-16-13(3)12-18(26)29-21(16)19/h6-12,27H,4-5H2,1-3H3/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.197 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -6.97067	SlogP: 5.7223	Reactive groups: 0

Topological Properties
Globularity: 0.0132939	Sterimol/B1: 2.11331	Sterimol/B2: 3.07153	Sterimol/B3: 4.35351
Sterimol/B4: 6.72902	Sterimol/L: 20.5097

Surface and Volume Properties
Accessible surface: 673.354	Positive charged surface: 413.246	Negative charged surface: 254.29	Volume: 366.875
Hydrophobic surface: 485.842	Hydrophilic surface: 187.512

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.