MMsINC Database Search


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MMsINC code: MMs02627939

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

O=C(C)c1c(c2c(nc1C)cccc2)-c1ccc(cc1)C

InChI:

InChI=1/C19H17NO/c1-12-8-10-15(11-9-12)19-16-6-4-5-7-17(16)20-13(2)18(19)14(3)21/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0258 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -5.49938	SlogP: 4.72124	Reactive groups: 0

Topological Properties
Globularity: 0.101448	Sterimol/B1: 3.45237	Sterimol/B2: 3.47437	Sterimol/B3: 5.5186
Sterimol/B4: 5.84778	Sterimol/L: 13.3227

Surface and Volume Properties
Accessible surface: 509.523	Positive charged surface: 297.747	Negative charged surface: 205.931	Volume: 285.875
Hydrophobic surface: 467.413	Hydrophilic surface: 42.11

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.