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MMsINC code: MMs00378833

Type: Neutral
Formula: C₂₂H₁₉N₃O₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.537 kcal/mol

Physical Properties
Molecular Weight: 373.412 g/mol	logS: -4.81007	SlogP: 4.7505	Reactive groups: 0

Topological Properties
Globularity: 0.0699541	Sterimol/B1: 2.47402	Sterimol/B2: 3.52442	Sterimol/B3: 4.04759
Sterimol/B4: 12.39	Sterimol/L: 16.1329

Surface and Volume Properties
Accessible surface: 635.055	Positive charged surface: 379.213	Negative charged surface: 255.841	Volume: 348.5
Hydrophobic surface: 510.215	Hydrophilic surface: 124.84

Pharmacophoric Properties
Hydrogen bond donors: 2	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.