MMsINC Database Search


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MMsINC code: MMs00584101

Type: Neutral
Formula: C₂₂H₁₈N₂O

SMILES:

Oc1c2ncccc2ccc1C(Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H18N2O/c25-22-19(14-13-17-10-7-15-23-21(17)22)20(16-8-3-1-4-9-16)24-18-11-5-2-6-12-18/h1-15,20,24-25H/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.915 kcal/mol

Physical Properties
Molecular Weight: 326.399 g/mol	logS: -4.94373	SlogP: 5.2374	Reactive groups: 0

Topological Properties
Globularity: 0.180309	Sterimol/B1: 2.48785	Sterimol/B2: 3.45422	Sterimol/B3: 5.14301
Sterimol/B4: 8.56073	Sterimol/L: 16.1189

Surface and Volume Properties
Accessible surface: 577.238	Positive charged surface: 339.251	Negative charged surface: 232.892	Volume: 327
Hydrophobic surface: 521.41	Hydrophilic surface: 55.828

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.