MMsINC Database Search


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MMsINC code: MMs00350066

Type: Neutral
Formula: C₂₂H₁₇N₃O

SMILES:

O=C1N(Cc2ccccc2)C(=Nc2c1cccc2)\C=C\c1cccnc1

InChI:

InChI=1/C22H17N3O/c26-22-19-10-4-5-11-20(19)24-21(13-12-17-9-6-14-23-15-17)25(22)16-18-7-2-1-3-8-18/h1-15H,16H2/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5332 kcal/mol

Physical Properties
Molecular Weight: 339.398 g/mol	logS: -4.86894	SlogP: 4.7474	Reactive groups: 0

Topological Properties
Globularity: 0.0849945	Sterimol/B1: 2.22477	Sterimol/B2: 2.25816	Sterimol/B3: 5.31182
Sterimol/B4: 10.1665	Sterimol/L: 16.0867

Surface and Volume Properties
Accessible surface: 588.121	Positive charged surface: 339.803	Negative charged surface: 248.318	Volume: 334.5
Hydrophobic surface: 526.214	Hydrophilic surface: 61.907

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.