MMsINC Database Search


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

MMsINC code: MMs00834504

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O1CCN(CC1)Cc1c(nc2c(cccc2)c1O)C

InChI:

InChI=1/C15H18N2O2/c1-11-13(10-17-6-8-19-9-7-17)15(18)12-4-2-3-5-14(12)16-11/h2-5H,6-10H2,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1282 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.08779	SlogP: 2.34742	Reactive groups: 0

Topological Properties
Globularity: 0.101147	Sterimol/B1: 2.14638	Sterimol/B2: 3.54553	Sterimol/B3: 3.68636
Sterimol/B4: 7.28127	Sterimol/L: 14.3535

Surface and Volume Properties
Accessible surface: 472.224	Positive charged surface: 336.07	Negative charged surface: 131.124	Volume: 255.875
Hydrophobic surface: 410.952	Hydrophilic surface: 61.272

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00834505
CHEMDIV-ZINC00139728