MMsINC Database Search


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

MMsINC code: MMs03287758

Type: Neutral
Formula: C₁₈H₁₇NO

SMILES:

Oc1c2c(nc(-c3ccccc3)c1CCC)cccc2

InChI:

InChI=1/C18H17NO/c1-2-8-15-17(13-9-4-3-5-10-13)19-16-12-7-6-11-14(16)18(15)20/h3-7,9-12H,2,8H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9581 kcal/mol

Physical Properties
Molecular Weight: 263.34 g/mol	logS: -5.19756	SlogP: 4.55987	Reactive groups: 0

Topological Properties
Globularity: 0.0922441	Sterimol/B1: 2.41008	Sterimol/B2: 2.46817	Sterimol/B3: 4.33896
Sterimol/B4: 7.66011	Sterimol/L: 13.8046

Surface and Volume Properties
Accessible surface: 503.526	Positive charged surface: 300.877	Negative charged surface: 195.586	Volume: 272.25
Hydrophobic surface: 425.854	Hydrophilic surface: 77.672

Pharmacophoric Properties
Hydrogen bond donors: 1	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.