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MMsINC code: MMs00784143

Type: Neutral
Formula: C₂₀H₂₁N₃O₅

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)C(=O)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C20H21N3O5/c1-14-2-4-16(11-17(14)23(25)26)20(24)22-8-6-21(7-9-22)12-15-3-5-18-19(10-15)28-13-27-18/h2-5,10-11H,6-9,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.523 kcal/mol

Physical Properties
Molecular Weight: 383.404 g/mol	logS: -4.14545	SlogP: 2.85632	Reactive groups: 0

Topological Properties
Globularity: 0.069359	Sterimol/B1: 2.38161	Sterimol/B2: 3.40381	Sterimol/B3: 4.34867
Sterimol/B4: 8.11347	Sterimol/L: 18.3916

Surface and Volume Properties
Accessible surface: 629.367	Positive charged surface: 395.484	Negative charged surface: 233.883	Volume: 346.625
Hydrophobic surface: 459.916	Hydrophilic surface: 169.451

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00784144
CHEMBRIDGE-ZINC04754407