MMsINC Database Search


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

MMsINC code: MMs02126692

Type: Ionized
Formula: C₁₆H₂₁N₂O+

SMILES:

O=C(Nc1cc2c(cc1)cccc2)C([NH3+])CC(C)C

InChI:

InChI=1/C16H20N2O/c1-11(2)9-15(17)16(19)18-14-8-7-12-5-3-4-6-13(12)10-14/h3-8,10-11,15H,9,17H2,1-2H3,(H,18,19)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1159 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -4.69124	SlogP: 2.4349	Reactive groups: 0

Topological Properties
Globularity: 0.0496985	Sterimol/B1: 2.44397	Sterimol/B2: 3.40885	Sterimol/B3: 4.82257
Sterimol/B4: 5.18541	Sterimol/L: 16.4494

Surface and Volume Properties
Accessible surface: 522.26	Positive charged surface: 337.215	Negative charged surface: 174.807	Volume: 274.75
Hydrophobic surface: 395.768	Hydrophilic surface: 126.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Parent related molecule:

MMs02126691
MAYBRIDGE-ZINC00057384