MMsINC Database Search


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MMsINC code: MMs01873729

Type: Neutral
Formula: C₁₉H₁₇NO

SMILES:

O=C(\C=C\c1c2c(n(C)c1C)cccc2)c1ccccc1

InChI:

InChI=1/C19H17NO/c1-14-16(17-10-6-7-11-18(17)20(14)2)12-13-19(21)15-8-4-3-5-9-15/h3-13H,1-2H3/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2206 kcal/mol

Physical Properties
Molecular Weight: 275.351 g/mol	logS: -4.46081	SlogP: 4.74202	Reactive groups: 1

Topological Properties
Globularity: 0.0522252	Sterimol/B1: 1.9834	Sterimol/B2: 3.09336	Sterimol/B3: 3.45458
Sterimol/B4: 8.41413	Sterimol/L: 15.3447

Surface and Volume Properties
Accessible surface: 531.914	Positive charged surface: 301.892	Negative charged surface: 224.777	Volume: 288.625
Hydrophobic surface: 489.645	Hydrophilic surface: 42.269

Pharmacophoric Properties
Hydrogen bond donors: 0	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.