MMsINC Database Search


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

MMsINC code: MMs00818327

Type: Ionized
Formula: C₁₉H₂₅N₂O+

SMILES:

Oc1ccccc1C[NH+]1CCN(CC1)c1cc(ccc1C)C

InChI:

InChI=1/C19H24N2O/c1-15-7-8-16(2)18(13-15)21-11-9-20(10-12-21)14-17-5-3-4-6-19(17)22/h3-8,13,22H,9-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0428 kcal/mol

Physical Properties
Molecular Weight: 297.422 g/mol	logS: -3.37497	SlogP: 2.18054	Reactive groups: 0

Topological Properties
Globularity: 0.0689398	Sterimol/B1: 2.27698	Sterimol/B2: 3.10859	Sterimol/B3: 3.92299
Sterimol/B4: 7.37448	Sterimol/L: 16.3923

Surface and Volume Properties
Accessible surface: 563.45	Positive charged surface: 398.552	Negative charged surface: 164.897	Volume: 321.625
Hydrophobic surface: 509.623	Hydrophilic surface: 53.827

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

Parent related molecule:

MMs00818326
CHEMBRIDGE-ZINC04980999