MMsINC Database Search


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

MMsINC code: MMs01487757

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(Nc1ccccc1CC)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H20N2O/c1-2-14-7-3-5-9-17(14)21-19(22)12-11-15-13-20-18-10-6-4-8-16(15)18/h3-10,13,20H,2,11-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5959 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.26385	SlogP: 4.30154	Reactive groups: 0

Topological Properties
Globularity: 0.0795428	Sterimol/B1: 2.05643	Sterimol/B2: 2.50496	Sterimol/B3: 5.58985
Sterimol/B4: 6.7229	Sterimol/L: 16.6429

Surface and Volume Properties
Accessible surface: 567.151	Positive charged surface: 347.018	Negative charged surface: 215.678	Volume: 302.75
Hydrophobic surface: 471.223	Hydrophilic surface: 95.928

Pharmacophoric Properties
Hydrogen bond donors: 2	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.