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MMsINC code: MMs00811474

Type: Ionized
Formula: C₂₀H₂₆N₃O₄+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H25N3O4/c1-26-20(25)16-5-7-18(8-6-16)27-15-17(24)14-22-10-12-23(13-11-22)19-4-2-3-9-21-19/h2-9,17,24H,10-15H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.869 kcal/mol

Physical Properties
Molecular Weight: 372.445 g/mol	logS: -2.41166	SlogP: 0.013	Reactive groups: 0

Topological Properties
Globularity: 0.0184226	Sterimol/B1: 2.71872	Sterimol/B2: 2.90896	Sterimol/B3: 4.11917
Sterimol/B4: 5.28379	Sterimol/L: 23.3702

Surface and Volume Properties
Accessible surface: 681.119	Positive charged surface: 522.427	Negative charged surface: 158.692	Volume: 367.875
Hydrophobic surface: 565.126	Hydrophilic surface: 115.993

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00811473
CHEMBRIDGE-ZINC04916990