MMsINC Database Search


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MMsINC code: MMs01297017

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C)c1ccc(OC)cc1C1n2c(nc3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C22H19N3O2/c1-26-14-11-12-20(27-2)16(13-14)22-23-17-8-4-3-7-15(17)21-24-18-9-5-6-10-19(18)25(21)22/h3-13,22-23H,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.333 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -6.07894	SlogP: 4.7884	Reactive groups: 0

Topological Properties
Globularity: 0.187606	Sterimol/B1: 2.31442	Sterimol/B2: 2.33544	Sterimol/B3: 5.78082
Sterimol/B4: 9.10173	Sterimol/L: 13.4007

Surface and Volume Properties
Accessible surface: 584.963	Positive charged surface: 391.889	Negative charged surface: 193.074	Volume: 342.625
Hydrophobic surface: 528.717	Hydrophilic surface: 56.246

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.