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MMsINC code: MMs00908185

Type: Ionized
Formula: C₁₉H₂₈N₃O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)CCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C19H27N3O2/c1-21-15-16(17-5-2-3-6-18(17)21)7-8-19(23)20-9-4-10-22-11-13-24-14-12-22/h2-3,5-6,15H,4,7-14H2,1H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3995 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -2.02506	SlogP: 0.89147	Reactive groups: 0

Topological Properties
Globularity: 0.0295167	Sterimol/B1: 2.36972	Sterimol/B2: 2.48442	Sterimol/B3: 4.04783
Sterimol/B4: 7.61272	Sterimol/L: 20.1493

Surface and Volume Properties
Accessible surface: 641.955	Positive charged surface: 509.228	Negative charged surface: 128.783	Volume: 347.5
Hydrophobic surface: 540.976	Hydrophilic surface: 100.979

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

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Parent related molecule:

MMs00908184
CHEMDIV-ZINC03048765