MMsINC Database Search


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MMsINC code: MMs02682426

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(NCCn1c2c(cccc2)cc1)\C=C\c1ccccc1

InChI:

InChI=1/C19H18N2O/c22-19(11-10-16-6-2-1-3-7-16)20-13-15-21-14-12-17-8-4-5-9-18(17)21/h1-12,14H,13,15H2,(H,20,22)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7629 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.01508	SlogP: 3.7373	Reactive groups: 0

Topological Properties
Globularity: 0.044164	Sterimol/B1: 3.30405	Sterimol/B2: 4.249	Sterimol/B3: 4.55826
Sterimol/B4: 4.76053	Sterimol/L: 19.1199

Surface and Volume Properties
Accessible surface: 582.952	Positive charged surface: 317.866	Negative charged surface: 259.713	Volume: 302.375
Hydrophobic surface: 513.32	Hydrophilic surface: 69.632

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.