MMsINC Database Search


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MMsINC code: MMs00260515

Type: Ionized
Formula: C₁₉H₂₃N₂O₂+

SMILES:

O1CC[NH+](CC1)CC(O)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C19H22N2O2/c22-15(13-20-9-11-23-12-10-20)14-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-8,15,22H,9-14H2/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0873 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -3.37791	SlogP: 1.3369	Reactive groups: 0

Topological Properties
Globularity: 0.0982612	Sterimol/B1: 3.01219	Sterimol/B2: 3.4668	Sterimol/B3: 4.16616
Sterimol/B4: 8.94886	Sterimol/L: 14.6806

Surface and Volume Properties
Accessible surface: 563.347	Positive charged surface: 390.45	Negative charged surface: 163.091	Volume: 317.875
Hydrophobic surface: 510.995	Hydrophilic surface: 52.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00260514
ASINEX-ZINC02013841