MMsINC Database Search


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MMsINC code: MMs00918660

Type: Ionized
Formula: C₁₉H₂₄N₃O₂+

SMILES:

O1CC[NH+](CC1)CC(=O)Nc1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C19H23N3O2/c23-18(13-22-9-11-24-12-10-22)21-19-14-5-1-3-7-16(14)20-17-8-4-2-6-15(17)19/h1,3,5,7H,2,4,6,8-13H2,(H,20,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.509 kcal/mol

Physical Properties
Molecular Weight: 326.42 g/mol	logS: -3.4293	SlogP: 0.96714	Reactive groups: 0

Topological Properties
Globularity: 0.0696242	Sterimol/B1: 2.51288	Sterimol/B2: 3.18707	Sterimol/B3: 4.0816
Sterimol/B4: 9.88716	Sterimol/L: 15.3458

Surface and Volume Properties
Accessible surface: 585.237	Positive charged surface: 444.198	Negative charged surface: 135.5	Volume: 326.125
Hydrophobic surface: 511.168	Hydrophilic surface: 74.069

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00918659
CHEMDIV-ZINC03904168