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MMsINC code: MMs00691401

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O(C)c1cc(cc([N+](=O)[O-])c1O)CN1CCN(CC1)c1ccccc1C

InChI:

InChI=1/C19H23N3O4/c1-14-5-3-4-6-16(14)21-9-7-20(8-10-21)13-15-11-17(22(24)25)19(23)18(12-15)26-2/h3-6,11-12,23H,7-10,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.79 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -3.76605	SlogP: 3.20602	Reactive groups: 0

Topological Properties
Globularity: 0.117805	Sterimol/B1: 3.30085	Sterimol/B2: 4.15355	Sterimol/B3: 4.89786
Sterimol/B4: 6.84571	Sterimol/L: 16.2249

Surface and Volume Properties
Accessible surface: 612.129	Positive charged surface: 409.89	Negative charged surface: 202.238	Volume: 337.125
Hydrophobic surface: 469.132	Hydrophilic surface: 142.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00691402
CHEMBRIDGE-ZINC01227758