MMsINC Database Search


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MMsINC code: MMs02096776

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O(c1ccc(Nc2ncnc3c2cc(OC)c(OC)c3)cc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.953 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -5.94947	SlogP: 5.1829	Reactive groups: 0

Topological Properties
Globularity: 0.0350842	Sterimol/B1: 2.43436	Sterimol/B2: 3.76003	Sterimol/B3: 3.95016
Sterimol/B4: 8.82691	Sterimol/L: 20.7449

Surface and Volume Properties
Accessible surface: 645.782	Positive charged surface: 445.494	Negative charged surface: 195.385	Volume: 354.375
Hydrophobic surface: 556.623	Hydrophilic surface: 89.159

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.