MMsINC Database Search


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MMsINC code: MMs03917539

Type: Neutral
Formula: C₂₁H₁₈N₂O

SMILES:

Oc1ccc2c(cccc2)c1\C=N/CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H18N2O/c24-21-10-9-15-5-1-2-6-17(15)19(21)14-22-12-11-16-13-23-20-8-4-3-7-18(16)20/h1-10,13-14,23-24H,11-12H2/b22-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.151 kcal/mol

Physical Properties
Molecular Weight: 314.388 g/mol	logS: -5.12096	SlogP: 4.68827	Reactive groups: 0

Topological Properties
Globularity: 0.418658	Sterimol/B1: 2.54142	Sterimol/B2: 4.46541	Sterimol/B3: 5.1575
Sterimol/B4: 8.14381	Sterimol/L: 11.1363

Surface and Volume Properties
Accessible surface: 542.047	Positive charged surface: 334.268	Negative charged surface: 198.641	Volume: 315.25
Hydrophobic surface: 427.171	Hydrophilic surface: 114.876

Pharmacophoric Properties
Hydrogen bond donors: 2	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.