MMsINC Database Search


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MMsINC code: MMs00260564

Type: Ionized
Formula: C₁₉H₂₃N₂O+

SMILES:

O1CC[NH+](CC1)CCCn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C19H22N2O/c1-3-8-18-16(6-1)17-7-2-4-9-19(17)21(18)11-5-10-20-12-14-22-15-13-20/h1-4,6-9H,5,10-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.454 kcal/mol

Physical Properties
Molecular Weight: 295.406 g/mol	logS: -3.78222	SlogP: 2.3661	Reactive groups: 0

Topological Properties
Globularity: 0.0881294	Sterimol/B1: 2.89155	Sterimol/B2: 3.19516	Sterimol/B3: 4.3191
Sterimol/B4: 9.05752	Sterimol/L: 14.9479

Surface and Volume Properties
Accessible surface: 556.015	Positive charged surface: 387.196	Negative charged surface: 158.435	Volume: 311.875
Hydrophobic surface: 517.939	Hydrophilic surface: 38.076

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:

MMs00260563
ASINEX-ZINC02022917