MMsINC Database Search


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MMsINC code: MMs02194464

Type: Neutral
Formula: C₂₂H₁₆N₂O

SMILES:

O=C(Nc1cc2c(nc1)cccc2)\C=C\c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H16N2O/c25-22(24-19-14-18-7-2-4-11-21(18)23-15-19)13-12-17-9-5-8-16-6-1-3-10-20(16)17/h1-15H,(H,24,25)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.579 kcal/mol

Physical Properties
Molecular Weight: 324.383 g/mol	logS: -6.32711	SlogP: 5.0399	Reactive groups: 0

Topological Properties
Globularity: 0.0085881	Sterimol/B1: 2.33879	Sterimol/B2: 2.96744	Sterimol/B3: 3.05893
Sterimol/B4: 7.03699	Sterimol/L: 19.0575

Surface and Volume Properties
Accessible surface: 595.959	Positive charged surface: 314.026	Negative charged surface: 265.683	Volume: 320.75
Hydrophobic surface: 530.961	Hydrophilic surface: 64.998

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.