MMsINC Database Search


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MMsINC code: MMs03169365

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(C)c1cc(N2Cc3c(C2)cccc3)ccc1N=Nc1ccc(cc1)C

InChI:

InChI=1/C22H21N3O/c1-16-7-9-19(10-8-16)23-24-21-12-11-20(13-22(21)26-2)25-14-17-5-3-4-6-18(17)15-25/h3-13H,14-15H2,1-2H3/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.293 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.61969	SlogP: 6.47202	Reactive groups: 0

Topological Properties
Globularity: 0.0153238	Sterimol/B1: 2.45683	Sterimol/B2: 3.50321	Sterimol/B3: 4.25182
Sterimol/B4: 6.37535	Sterimol/L: 20.4605

Surface and Volume Properties
Accessible surface: 646.688	Positive charged surface: 410.76	Negative charged surface: 235.927	Volume: 347
Hydrophobic surface: 628.41	Hydrophilic surface: 18.278

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.