MMsINC Database Search


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

MMsINC code: MMs00364523

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1C)Cc1ccccc1

InChI:

InChI=1/C20H24N2O/c1-17-7-5-6-10-19(17)16-21-11-13-22(14-12-21)20(23)15-18-8-3-2-4-9-18/h2-10H,11-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4444 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -3.75065	SlogP: 1.73119	Reactive groups: 0

Topological Properties
Globularity: 0.0667438	Sterimol/B1: 2.52491	Sterimol/B2: 3.32648	Sterimol/B3: 4.09651
Sterimol/B4: 6.84099	Sterimol/L: 18.1822

Surface and Volume Properties
Accessible surface: 591.832	Positive charged surface: 398.459	Negative charged surface: 193.373	Volume: 333.625
Hydrophobic surface: 547.522	Hydrophilic surface: 44.31

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00364522
ASINEX-ZINC04715659