MMsINC Database Search


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MMsINC code: MMs01697691

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

Oc1cc(O)ccc1-c1n(nc(C)c1-c1ncccc1)-c1ccccc1C

InChI:

InChI=1/C22H19N3O2/c1-14-7-3-4-9-19(14)25-22(17-11-10-16(26)13-20(17)27)21(15(2)24-25)18-8-5-6-12-23-18/h3-13,26-27H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.666 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -4.82097	SlogP: 4.62934	Reactive groups: 0

Topological Properties
Globularity: 0.150761	Sterimol/B1: 3.10089	Sterimol/B2: 3.19827	Sterimol/B3: 5.12169
Sterimol/B4: 9.60771	Sterimol/L: 15.2151

Surface and Volume Properties
Accessible surface: 597.293	Positive charged surface: 367.495	Negative charged surface: 229.799	Volume: 350
Hydrophobic surface: 503.885	Hydrophilic surface: 93.408

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: 1

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Ions/Tautomers related molecules: no related molecules available.