MMsINC Database Search


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

MMsINC code: MMs00473435

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(NC(C)c1ccccc1)C1NCc2c(C1)cccc2

InChI:

InChI=1/C18H20N2O/c1-13(14-7-3-2-4-8-14)20-18(21)17-11-15-9-5-6-10-16(15)12-19-17/h2-10,13,17,19H,11-12H2,1H3,(H,20,21)/t13-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1431 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -3.57693	SlogP: 2.94017	Reactive groups: 0

Topological Properties
Globularity: 0.0973847	Sterimol/B1: 2.07263	Sterimol/B2: 3.87721	Sterimol/B3: 4.47621
Sterimol/B4: 5.84279	Sterimol/L: 16.6052

Surface and Volume Properties
Accessible surface: 545.361	Positive charged surface: 333.368	Negative charged surface: 211.993	Volume: 289.875
Hydrophobic surface: 462.833	Hydrophilic surface: 82.528

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.