MMsINC Database Search


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MMsINC code: MMs00340183

Type: Neutral
Formula: C₂₃H₂₂N₄O₃

SMILES:

O=C1N(C)C(=O)N(C)C(=O)C1=C(NCCc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C23H22N4O3/c1-26-21(28)19(22(29)27(2)23(26)30)20(15-8-4-3-5-9-15)24-13-12-16-14-25-18-11-7-6-10-17(16)18/h3-11,14,24-25H,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8343 kcal/mol

Physical Properties
Molecular Weight: 402.454 g/mol	logS: -4.55088	SlogP: 2.76167	Reactive groups: 0

Topological Properties
Globularity: 0.0622676	Sterimol/B1: 2.05854	Sterimol/B2: 3.41199	Sterimol/B3: 3.97448
Sterimol/B4: 10.4472	Sterimol/L: 17.5887

Surface and Volume Properties
Accessible surface: 671.339	Positive charged surface: 463.388	Negative charged surface: 203.427	Volume: 381.75
Hydrophobic surface: 542.065	Hydrophilic surface: 129.274

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.