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MMsINC code: MMs01388553

Type: Ionized
Formula: C₁₉H₂₈N₃O₃+

SMILES:

O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)C(C(=O)N1CCCC1)C

InChI:

InChI=1/C19H27N3O3/c1-15(19(23)22-6-2-3-7-22)21-10-8-20(9-11-21)13-16-4-5-17-18(12-16)25-14-24-17/h4-5,12,15H,2-3,6-11,13-14H2,1H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8281 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -2.17994	SlogP: 0.3931	Reactive groups: 0

Topological Properties
Globularity: 0.0784048	Sterimol/B1: 2.22617	Sterimol/B2: 3.40463	Sterimol/B3: 5.30156
Sterimol/B4: 6.18998	Sterimol/L: 19.0564

Surface and Volume Properties
Accessible surface: 624.034	Positive charged surface: 492.348	Negative charged surface: 131.686	Volume: 348.25
Hydrophobic surface: 506.127	Hydrophilic surface: 117.907

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs01388551
ENAMINE-ZINC03349358