MMsINC Database Search


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

MMsINC code: MMs00260857

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O1CCN(CC1)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C17H18N2O/c1-3-7-16-14(5-1)15-6-2-4-8-17(15)19(16)13-18-9-11-20-12-10-18/h1-8H,9-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3125 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.31034	SlogP: 3.3506	Reactive groups: 0

Topological Properties
Globularity: 0.12834	Sterimol/B1: 3.11151	Sterimol/B2: 3.31307	Sterimol/B3: 4.00054
Sterimol/B4: 8.75097	Sterimol/L: 12.5727

Surface and Volume Properties
Accessible surface: 494.536	Positive charged surface: 324.086	Negative charged surface: 160.004	Volume: 271.875
Hydrophobic surface: 473.271	Hydrophilic surface: 21.265

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.