MMsINC Database Search


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

MMsINC code: MMs02357843

Type: Neutral
Formula: C₁₇H₁₅NO

SMILES:

O(CC)c1ccc(cc1)\C=C/1\c2c(N=C\1)cccc2

InChI:

InChI=1/C17H15NO/c1-2-19-15-9-7-13(8-10-15)11-14-12-18-17-6-4-3-5-16(14)17/h3-12H,2H2,1H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0574 kcal/mol

Physical Properties
Molecular Weight: 249.313 g/mol	logS: -4.32502	SlogP: 4.3418	Reactive groups: 0

Topological Properties
Globularity: 0.0135524	Sterimol/B1: 2.60754	Sterimol/B2: 2.64193	Sterimol/B3: 3.38721
Sterimol/B4: 5.28438	Sterimol/L: 17.0295

Surface and Volume Properties
Accessible surface: 500.188	Positive charged surface: 306.924	Negative charged surface: 193.264	Volume: 256.75
Hydrophobic surface: 431.411	Hydrophilic surface: 68.777

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.