MMsINC Database Search


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MMsINC code: MMs01339872

Type: Neutral
Formula: C₂₂H₁₇N₃O₂

SMILES:

O1CCOc2c1cc(cc2)C1n2c(nc3c2cccc3)-c2c(N1)cccc2

InChI:

InChI=1/C22H17N3O2/c1-2-6-16-15(5-1)22-24-17-7-3-4-8-18(17)25(22)21(23-16)14-9-10-19-20(13-14)27-12-11-26-19/h1-10,13,21,23H,11-12H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.925 kcal/mol

Physical Properties
Molecular Weight: 355.397 g/mol	logS: -6.22778	SlogP: 4.5424	Reactive groups: 0

Topological Properties
Globularity: 0.139148	Sterimol/B1: 2.37305	Sterimol/B2: 3.30967	Sterimol/B3: 5.00669
Sterimol/B4: 10.2076	Sterimol/L: 13.8171

Surface and Volume Properties
Accessible surface: 581.509	Positive charged surface: 369.221	Negative charged surface: 212.289	Volume: 332.875
Hydrophobic surface: 515.343	Hydrophilic surface: 66.166

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.