MMsINC Database Search


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MMsINC code: MMs00656186

Type: Neutral
Formula: C₁₉H₁₉NO₂

SMILES:

o1cc(c2cc(ccc12)C)CC(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C19H19NO2/c1-12-4-6-17(14(3)8-12)20-19(21)10-15-11-22-18-7-5-13(2)9-16(15)18/h4-9,11H,10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6026 kcal/mol

Physical Properties
Molecular Weight: 293.366 g/mol	logS: -5.96998	SlogP: 4.53923	Reactive groups: 0

Topological Properties
Globularity: 0.0882479	Sterimol/B1: 2.5349	Sterimol/B2: 2.95913	Sterimol/B3: 4.74716
Sterimol/B4: 6.86203	Sterimol/L: 15.7877

Surface and Volume Properties
Accessible surface: 571.893	Positive charged surface: 338.932	Negative charged surface: 229.589	Volume: 299.25
Hydrophobic surface: 530.809	Hydrophilic surface: 41.084

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.