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MMsINC code: MMs01376593

Type: Neutral
Formula: C₂₀H₂₁N₃O₃

SMILES:

O=C(Nc1cc([N+](=O)[O-])c(cc1C)C)CCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H21N3O3/c1-13-10-14(2)19(23(25)26)11-18(13)22-20(24)9-5-6-15-12-21-17-8-4-3-7-16(15)17/h3-4,7-8,10-12,21H,5-6,9H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0619 kcal/mol

Physical Properties
Molecular Weight: 351.406 g/mol	logS: -4.9011	SlogP: 4.65431	Reactive groups: 0

Topological Properties
Globularity: 0.0876376	Sterimol/B1: 2.09355	Sterimol/B2: 4.32026	Sterimol/B3: 5.23948
Sterimol/B4: 8.15272	Sterimol/L: 18.0834

Surface and Volume Properties
Accessible surface: 633.541	Positive charged surface: 360.834	Negative charged surface: 268.154	Volume: 336.75
Hydrophobic surface: 479.257	Hydrophilic surface: 154.284

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.