MMsINC Database Search


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MMsINC code: MMs02814524

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O(C)c1ccc(-n2nc-3c(CCc4c-3cccc4)c2-c2cccnc2)cc1

InChI:

InChI=1/C23H19N3O/c1-27-19-11-9-18(10-12-19)26-23(17-6-4-14-24-15-17)21-13-8-16-5-2-3-7-20(16)22(21)25-26/h2-7,9-12,14-15H,8,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.677 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -5.65374	SlogP: 4.70844	Reactive groups: 0

Topological Properties
Globularity: 0.038388	Sterimol/B1: 2.52927	Sterimol/B2: 3.58227	Sterimol/B3: 3.95656
Sterimol/B4: 8.01163	Sterimol/L: 17.5743

Surface and Volume Properties
Accessible surface: 602.654	Positive charged surface: 408.788	Negative charged surface: 193.866	Volume: 345.125
Hydrophobic surface: 555.439	Hydrophilic surface: 47.215

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.