MMsINC Database Search


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MMsINC code: MMs00946331

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O1c2cc(Nc3n4c(nc3-c3ccc(OC)cc3)C=C(C=C4)C)ccc2OC1

InChI:

InChI=1/C22H19N3O3/c1-14-9-10-25-20(11-14)24-21(15-3-6-17(26-2)7-4-15)22(25)23-16-5-8-18-19(12-16)28-13-27-18/h3-12,23H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.796 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -5.27836	SlogP: 4.9186	Reactive groups: 0

Topological Properties
Globularity: 0.0589566	Sterimol/B1: 2.76354	Sterimol/B2: 3.52279	Sterimol/B3: 3.91213
Sterimol/B4: 11.4287	Sterimol/L: 16.9759

Surface and Volume Properties
Accessible surface: 634.331	Positive charged surface: 416.764	Negative charged surface: 217.568	Volume: 354.75
Hydrophobic surface: 541.138	Hydrophilic surface: 93.193

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: 0

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Ions/Tautomers related molecules: no related molecules available.