MMsINC Database Search


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MMsINC code: MMs01796449

Type: Neutral
Formula: C₂₁H₂₁N₃O₄

SMILES:

O(C)c1cc2CCN3C(=CC(=NC3=O)Nc3ccc(OC)cc3)c2cc1OC

InChI:

InChI=1/C21H21N3O4/c1-26-15-6-4-14(5-7-15)22-20-12-17-16-11-19(28-3)18(27-2)10-13(16)8-9-24(17)21(25)23-20/h4-7,10-12H,8-9H2,1-3H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.951 kcal/mol

Physical Properties
Molecular Weight: 379.416 g/mol	logS: -4.6274	SlogP: 3.55557	Reactive groups: 0

Topological Properties
Globularity: 0.0194456	Sterimol/B1: 2.53306	Sterimol/B2: 3.91526	Sterimol/B3: 3.97919
Sterimol/B4: 7.13655	Sterimol/L: 20.3982

Surface and Volume Properties
Accessible surface: 644.829	Positive charged surface: 480.651	Negative charged surface: 164.178	Volume: 355.375
Hydrophobic surface: 541.108	Hydrophilic surface: 103.721

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.