MMsINC Database Search


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MMsINC code: MMs00775790

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

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

InChI:

InChI=1/C17H17NO/c1-14(13-15-9-5-3-6-10-15)17(19)18(2)16-11-7-4-8-12-16/h3-13H,1-2H3/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.421 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -3.77165	SlogP: 3.7529	Reactive groups: 0

Topological Properties
Globularity: 0.0209776	Sterimol/B1: 2.20394	Sterimol/B2: 2.91343	Sterimol/B3: 3.63911
Sterimol/B4: 5.1053	Sterimol/L: 16.4735

Surface and Volume Properties
Accessible surface: 491.939	Positive charged surface: 282.289	Negative charged surface: 209.65	Volume: 261.875
Hydrophobic surface: 467.841	Hydrophilic surface: 24.098

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.