MMsINC Database Search


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MMsINC code: MMs00902516

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O1CCOc2c1cc(Nc1nc(nc3c1cccc3)-c1ccc(cc1)C)cc2

InChI:

InChI=1/C23H19N3O2/c1-15-6-8-16(9-7-15)22-25-19-5-3-2-4-18(19)23(26-22)24-17-10-11-20-21(14-17)28-13-12-27-20/h2-11,14H,12-13H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.264 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -7.47518	SlogP: 5.12002	Reactive groups: 0

Topological Properties
Globularity: 0.0328365	Sterimol/B1: 2.02097	Sterimol/B2: 3.07624	Sterimol/B3: 3.47512
Sterimol/B4: 13.0624	Sterimol/L: 15.0907

Surface and Volume Properties
Accessible surface: 624.945	Positive charged surface: 391.837	Negative charged surface: 223.228	Volume: 357.125
Hydrophobic surface: 564.204	Hydrophilic surface: 60.741

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: 0

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Ions/Tautomers related molecules: no related molecules available.