MMsINC Database Search


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MMsINC code: MMs01671358

Type: Neutral
Formula: C₂₂H₁₈N₂O

SMILES:

O=C(Nc1ccccc1Cc1ccccc1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H18N2O/c25-22(19-15-23-21-13-7-5-11-18(19)21)24-20-12-6-4-10-17(20)14-16-8-2-1-3-9-16/h1-13,15,23H,14H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4703 kcal/mol

Physical Properties
Molecular Weight: 326.399 g/mol	logS: -5.4477	SlogP: 5.01097	Reactive groups: 0

Topological Properties
Globularity: 0.115268	Sterimol/B1: 2.24049	Sterimol/B2: 2.26695	Sterimol/B3: 5.30371
Sterimol/B4: 9.32247	Sterimol/L: 15.0745

Surface and Volume Properties
Accessible surface: 573.92	Positive charged surface: 306.561	Negative charged surface: 262.168	Volume: 328.75
Hydrophobic surface: 509.81	Hydrophilic surface: 64.11

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.