MMsINC Database Search


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MMsINC code: MMs03576396

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C(N(C)c1ccccc1)\C=C/c1ccc(cc1)C

InChI:

InChI=1/C17H17NO/c1-14-8-10-15(11-9-14)12-13-17(19)18(2)16-6-4-3-5-7-16/h3-13H,1-2H3/b13-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.466 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -4.22862	SlogP: 3.67122	Reactive groups: 0

Topological Properties
Globularity: 0.107535	Sterimol/B1: 2.81704	Sterimol/B2: 3.15518	Sterimol/B3: 4.07924
Sterimol/B4: 7.26283	Sterimol/L: 12.9547

Surface and Volume Properties
Accessible surface: 506.462	Positive charged surface: 314.387	Negative charged surface: 192.075	Volume: 265
Hydrophobic surface: 497.971	Hydrophilic surface: 8.491

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.