MMsINC Database Search


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

MMsINC code: MMs00488355

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(N1CCc2c([nH]c3c2cccc3)C1)c1ccccc1C

InChI:

InChI=1/C19H18N2O/c1-13-6-2-3-7-14(13)19(22)21-11-10-16-15-8-4-5-9-17(15)20-18(16)12-21/h2-9,20H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5515 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.29353	SlogP: 3.94119	Reactive groups: 0

Topological Properties
Globularity: 0.147351	Sterimol/B1: 2.13149	Sterimol/B2: 3.35789	Sterimol/B3: 5.89333
Sterimol/B4: 5.90832	Sterimol/L: 14.3702

Surface and Volume Properties
Accessible surface: 524.294	Positive charged surface: 323.792	Negative charged surface: 193.997	Volume: 293.125
Hydrophobic surface: 469.168	Hydrophilic surface: 55.126

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