MMsINC Database Search


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MMsINC code: MMs02318512

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O(C)c1cc2c(n(Cc3ccccc3)c(C)c2CC#N)cc1

InChI:

InChI=1/C19H18N2O/c1-14-17(10-11-20)18-12-16(22-2)8-9-19(18)21(14)13-15-6-4-3-5-7-15/h3-9,12H,10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4459 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.11286	SlogP: 4.33907	Reactive groups: 0

Topological Properties
Globularity: 0.108713	Sterimol/B1: 3.374	Sterimol/B2: 3.76628	Sterimol/B3: 4.34819
Sterimol/B4: 8.13892	Sterimol/L: 14.3231

Surface and Volume Properties
Accessible surface: 540.153	Positive charged surface: 327.792	Negative charged surface: 207.366	Volume: 300
Hydrophobic surface: 434.637	Hydrophilic surface: 105.516

Pharmacophoric Properties
Hydrogen bond donors: 0	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.