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MMsINC code: MMs01052548

Type: Ionized
Formula: C₁₉H₃₀N₃O₃+

SMILES:

O(C)c1cc(OC)ccc1NC(=O)N1CCC(CC1)C[NH+]1CCCC1

InChI:

InChI=1/C19H29N3O3/c1-24-16-5-6-17(18(13-16)25-2)20-19(23)22-11-7-15(8-12-22)14-21-9-3-4-10-21/h5-6,13,15H,3-4,7-12,14H2,1-2H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1127 kcal/mol

Physical Properties
Molecular Weight: 348.467 g/mol	logS: -2.47755	SlogP: 1.6264	Reactive groups: 0

Topological Properties
Globularity: 0.0423701	Sterimol/B1: 2.85065	Sterimol/B2: 4.63595	Sterimol/B3: 4.99239
Sterimol/B4: 5.54566	Sterimol/L: 19.8114

Surface and Volume Properties
Accessible surface: 652.618	Positive charged surface: 551.431	Negative charged surface: 101.187	Volume: 358.625
Hydrophobic surface: 586.952	Hydrophilic surface: 65.666

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

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Parent related molecule:

MMs01052547
CHEMDIV-ZINC06877295