MMsINC Database Search


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MMsINC code: MMs00378808

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

O1c2cc(ccc2OC1)CNc1n2c(nc1-c1ccc(OC)cc1)C=CC=C2

InChI:

InChI=1/C22H19N3O3/c1-26-17-8-6-16(7-9-17)21-22(25-11-3-2-4-20(25)24-21)23-13-15-5-10-18-19(12-15)28-14-27-18/h2-12,23H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.118 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -4.892	SlogP: 4.6634	Reactive groups: 0

Topological Properties
Globularity: 0.0775668	Sterimol/B1: 2.40356	Sterimol/B2: 3.67481	Sterimol/B3: 3.89339
Sterimol/B4: 13.021	Sterimol/L: 15.3467

Surface and Volume Properties
Accessible surface: 644.393	Positive charged surface: 403.47	Negative charged surface: 240.923	Volume: 349.25
Hydrophobic surface: 561.822	Hydrophilic surface: 82.571

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.