MMsINC Database Search


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MMsINC code: MMs01229595

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O=C(NC(Cc1[nH]c2c(n1)cccc2)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H19N3O/c26-22(17-11-5-2-6-12-17)25-20(16-9-3-1-4-10-16)15-21-23-18-13-7-8-14-19(18)24-21/h1-14,20H,15H2,(H,23,24)(H,25,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9055 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -5.3798	SlogP: 4.37217	Reactive groups: 0

Topological Properties
Globularity: 0.166585	Sterimol/B1: 2.60903	Sterimol/B2: 3.5289	Sterimol/B3: 4.2242
Sterimol/B4: 10.0246	Sterimol/L: 15.8503

Surface and Volume Properties
Accessible surface: 620.352	Positive charged surface: 348.928	Negative charged surface: 271.424	Volume: 340
Hydrophobic surface: 556.748	Hydrophilic surface: 63.604

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.