MMsINC Database Search


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MMsINC code: MMs01829235

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(NN=C(c1ccccc1)c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H17N3O/c26-22(19-15-23-20-14-8-7-13-18(19)20)25-24-21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-15,23H,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.134 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -5.89475	SlogP: 4.3503	Reactive groups: 0

Topological Properties
Globularity: 0.0169574	Sterimol/B1: 2.56443	Sterimol/B2: 2.8593	Sterimol/B3: 2.92111
Sterimol/B4: 9.66663	Sterimol/L: 17.5263

Surface and Volume Properties
Accessible surface: 599.179	Positive charged surface: 310.588	Negative charged surface: 282.983	Volume: 334.375
Hydrophobic surface: 503.312	Hydrophilic surface: 95.867

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.