MMsINC Database Search


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MMsINC code: MMs03723994

Type: Neutral
Formula: C₂₂H₁₈N₂O

SMILES:

O=C(Cn1c2c(nc1Cc1ccccc1)cccc2)c1ccccc1

InChI:

InChI=1/C22H18N2O/c25-21(18-11-5-2-6-12-18)16-24-20-14-8-7-13-19(20)23-22(24)15-17-9-3-1-4-10-17/h1-14H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7073 kcal/mol

Physical Properties
Molecular Weight: 326.399 g/mol	logS: -5.43259	SlogP: 4.77637	Reactive groups: 0

Topological Properties
Globularity: 0.156912	Sterimol/B1: 2.50523	Sterimol/B2: 2.63133	Sterimol/B3: 5.00587
Sterimol/B4: 9.70658	Sterimol/L: 14.6859

Surface and Volume Properties
Accessible surface: 567.629	Positive charged surface: 312.374	Negative charged surface: 255.256	Volume: 329.125
Hydrophobic surface: 533.197	Hydrophilic surface: 34.432

Pharmacophoric Properties
Hydrogen bond donors: 0	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.