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MMsINC code: MMs02732742

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1C(=O)NC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C20H23N3O4/c1-27-19-8-7-17(23(25)26)13-18(19)20(24)21-16-9-11-22(12-10-16)14-15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1729 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -4.58979	SlogP: 3.2642	Reactive groups: 0

Topological Properties
Globularity: 0.0871989	Sterimol/B1: 2.46997	Sterimol/B2: 4.15995	Sterimol/B3: 4.7643
Sterimol/B4: 8.86338	Sterimol/L: 17.2503

Surface and Volume Properties
Accessible surface: 644.834	Positive charged surface: 407.485	Negative charged surface: 237.349	Volume: 349.625
Hydrophobic surface: 524.383	Hydrophilic surface: 120.451

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

MMs02732743
PUBCHEM-ZINC00717583