MMsINC Database Search


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

MMsINC code: MMs02222923

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

OCc1n(Cc2c3c(ccc2)cccc3)c(nc1)CC

InChI:

InChI=1/C17H18N2O/c1-2-17-18-10-15(12-20)19(17)11-14-8-5-7-13-6-3-4-9-16(13)14/h3-10,20H,2,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7785 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.64689	SlogP: 3.67207	Reactive groups: 0

Topological Properties
Globularity: 0.24628	Sterimol/B1: 2.51661	Sterimol/B2: 3.99486	Sterimol/B3: 4.92168
Sterimol/B4: 8.72715	Sterimol/L: 12.9729

Surface and Volume Properties
Accessible surface: 505.067	Positive charged surface: 333.232	Negative charged surface: 161.802	Volume: 275.125
Hydrophobic surface: 402.305	Hydrophilic surface: 102.762

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.