MMsINC Database Search


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

MMsINC code: MMs01550205

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C\C(=N/O)\C

InChI:

InChI=1/C17H17NO2/c1-14(18-19)7-8-15-9-11-17(12-10-15)20-13-16-5-3-2-4-6-16/h2-12,19H,13H2,1H3/b8-7+,18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.184 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.83647	SlogP: 4.3953	Reactive groups: 0

Topological Properties
Globularity: 0.031556	Sterimol/B1: 2.25296	Sterimol/B2: 3.61774	Sterimol/B3: 3.61848
Sterimol/B4: 6.0363	Sterimol/L: 19.0109

Surface and Volume Properties
Accessible surface: 551.71	Positive charged surface: 309.709	Negative charged surface: 242.002	Volume: 276.125
Hydrophobic surface: 467.158	Hydrophilic surface: 84.552

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.