MMsINC Database Search


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MMsINC code: MMs00754657

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O1C=C(CN2CCc3c(C2)cccc3)C(=O)c2c1cccc2

InChI:

InChI=1/C19H17NO2/c21-19-16(13-22-18-8-4-3-7-17(18)19)12-20-10-9-14-5-1-2-6-15(14)11-20/h1-8,13H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7114 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.34104	SlogP: 3.47027	Reactive groups: 1

Topological Properties
Globularity: 0.130557	Sterimol/B1: 3.11715	Sterimol/B2: 3.23714	Sterimol/B3: 5.05137
Sterimol/B4: 6.51964	Sterimol/L: 15.0409

Surface and Volume Properties
Accessible surface: 524.131	Positive charged surface: 314.289	Negative charged surface: 209.842	Volume: 289.125
Hydrophobic surface: 486.268	Hydrophilic surface: 37.863

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

MMs00754658
CHEMBRIDGE-ZINC03684380