MMsINC Database Search


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

MMsINC code: MMs02338244

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(Cc1ccccc1)c1cc2[nH]cc(c2cc1)CCN

InChI:

InChI=1/C17H18N2O/c18-9-8-14-11-19-17-10-15(6-7-16(14)17)20-12-13-4-2-1-3-5-13/h1-7,10-11,19H,8-9,12,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0517 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.21945	SlogP: 3.51447	Reactive groups: 0

Topological Properties
Globularity: 0.0476067	Sterimol/B1: 3.50106	Sterimol/B2: 3.77808	Sterimol/B3: 3.81851
Sterimol/B4: 4.94404	Sterimol/L: 17.6064

Surface and Volume Properties
Accessible surface: 539.582	Positive charged surface: 342.001	Negative charged surface: 193.002	Volume: 273
Hydrophobic surface: 416.664	Hydrophilic surface: 122.918

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02338245
NCID-ZINC01711135