MMsINC Database Search


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MMsINC code: MMs03322247

Type: Ionized
Formula: C₁₉H₂₂N₃O+

SMILES:

O1CC[NH+](CC1)CCNc1c2c(nc3c1cccc3)cccc2

InChI:

InChI=1/C19H21N3O/c1-3-7-17-15(5-1)19(16-6-2-4-8-18(16)21-17)20-9-10-22-11-13-23-14-12-22/h1-8H,9-14H2,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.267 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -3.78154	SlogP: 1.715	Reactive groups: 0

Topological Properties
Globularity: 0.112393	Sterimol/B1: 2.46975	Sterimol/B2: 3.61786	Sterimol/B3: 3.64536
Sterimol/B4: 9.76698	Sterimol/L: 13.3356

Surface and Volume Properties
Accessible surface: 570.278	Positive charged surface: 406.718	Negative charged surface: 156.334	Volume: 315.125
Hydrophobic surface: 485.083	Hydrophilic surface: 85.195

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

MMs03322246
PUBCHEM-ZINC05604844