MMsINC Database Search


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MMsINC code: MMs01742188

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C(NN=C(c1ccccc1)c1ccccc1)c1c2[nH]ccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.566 kcal/mol

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

Topological Properties
Globularity: 0.0190321	Sterimol/B1: 2.56474	Sterimol/B2: 2.86034	Sterimol/B3: 2.94668
Sterimol/B4: 9.59613	Sterimol/L: 16.9264

Surface and Volume Properties
Accessible surface: 594.592	Positive charged surface: 311.147	Negative charged surface: 278.326	Volume: 335.375
Hydrophobic surface: 503.079	Hydrophilic surface: 91.513

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.