MMsINC Database Search


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

MMsINC code: MMs00272401

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

OCCCc1c2c(n(c1)-c1ccccc1)cccc2

InChI:

InChI=1/C17H17NO/c19-12-6-7-14-13-18(15-8-2-1-3-9-15)17-11-5-4-10-16(14)17/h1-5,8-11,13,19H,6-7,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2188 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -3.42691	SlogP: 3.55537	Reactive groups: 0

Topological Properties
Globularity: 0.0769038	Sterimol/B1: 2.64495	Sterimol/B2: 3.21479	Sterimol/B3: 3.57309
Sterimol/B4: 7.48743	Sterimol/L: 15.0606

Surface and Volume Properties
Accessible surface: 504.924	Positive charged surface: 310.946	Negative charged surface: 189.968	Volume: 265.625
Hydrophobic surface: 440.828	Hydrophilic surface: 64.096

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: no related molecules available.