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MMsINC code: MMs00112294

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)C1CC(=O)N(C)C1=O

InChI:

InChI=1/C17H21N3O4/c1-18-16(21)9-13(17(18)22)20-6-4-19(5-7-20)10-12-2-3-14-15(8-12)24-11-23-14/h2-3,8,13H,4-7,9-11H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.318 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -1.74281	SlogP: 0.5566	Reactive groups: 0

Topological Properties
Globularity: 0.0607418	Sterimol/B1: 3.45179	Sterimol/B2: 3.75436	Sterimol/B3: 4.19076
Sterimol/B4: 4.41982	Sterimol/L: 17.9647

Surface and Volume Properties
Accessible surface: 564.494	Positive charged surface: 427.71	Negative charged surface: 136.783	Volume: 307
Hydrophobic surface: 424.019	Hydrophilic surface: 140.475

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00112295
ASINEX-ZINC00296474