MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00771753

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C(\C=C(\Nc1ccc(cc1)C)/C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4553 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -4.33324	SlogP: 4.19362	Reactive groups: 1

Topological Properties
Globularity: 0.0687081	Sterimol/B1: 2.57149	Sterimol/B2: 3.38866	Sterimol/B3: 4.86917
Sterimol/B4: 6.00666	Sterimol/L: 16.3178

Surface and Volume Properties
Accessible surface: 514.471	Positive charged surface: 291.466	Negative charged surface: 223.005	Volume: 265.875
Hydrophobic surface: 477.747	Hydrophilic surface: 36.724

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00771754
CHEMBRIDGE-ZINC04561989