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MMsINC code: MMs00721774

Type: Neutral
Formula: C₂₀H₂₃N₃O₅

SMILES:

O(CC)c1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc(NC(=O)CCCC)ccc1

InChI:

InChI=1/C20H23N3O5/c1-3-5-9-19(24)21-15-7-6-8-16(13-15)22-20(25)14-10-11-18(28-4-2)17(12-14)23(26)27/h6-8,10-13H,3-5,9H2,1-2H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.406 kcal/mol

Physical Properties
Molecular Weight: 385.42 g/mol	logS: -5.96435	SlogP: 4.3745	Reactive groups: 0

Topological Properties
Globularity: 0.0155571	Sterimol/B1: 2.1277	Sterimol/B2: 2.62839	Sterimol/B3: 3.17689
Sterimol/B4: 10.5706	Sterimol/L: 19.2228

Surface and Volume Properties
Accessible surface: 695.269	Positive charged surface: 429.609	Negative charged surface: 265.661	Volume: 362.625
Hydrophobic surface: 492.644	Hydrophilic surface: 202.625

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.