MMsINC Database Search


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MMsINC code: MMs00126649

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(Nc1ccc(-n2c(ccc2C)-c2ccccc2)cc1)C

InChI:

InChI=1/C19H18N2O/c1-14-8-13-19(16-6-4-3-5-7-16)21(14)18-11-9-17(10-12-18)20-15(2)22/h3-13H,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.674 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.46399	SlogP: 4.41112	Reactive groups: 0

Topological Properties
Globularity: 0.0812508	Sterimol/B1: 2.25958	Sterimol/B2: 3.30425	Sterimol/B3: 3.9025
Sterimol/B4: 10.15	Sterimol/L: 14.3777

Surface and Volume Properties
Accessible surface: 540.878	Positive charged surface: 314.926	Negative charged surface: 225.952	Volume: 297.625
Hydrophobic surface: 481.034	Hydrophilic surface: 59.844

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.