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MMsINC code: MMs00555981

Type: Neutral
Formula: C₂₁H₂₃N₃O₅

SMILES:

Oc1cc2c(n(CCCNc3ccc([N+](=O)[O-])cc3)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C21H23N3O5/c1-3-29-21(26)20-14(2)23(19-10-9-17(25)13-18(19)20)12-4-11-22-15-5-7-16(8-6-15)24(27)28/h5-10,13,22,25H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9753 kcal/mol

Physical Properties
Molecular Weight: 397.431 g/mol	logS: -4.81197	SlogP: 4.50882	Reactive groups: 0

Topological Properties
Globularity: 0.0662961	Sterimol/B1: 2.13581	Sterimol/B2: 2.56893	Sterimol/B3: 5.40349
Sterimol/B4: 9.67641	Sterimol/L: 19.9162

Surface and Volume Properties
Accessible surface: 697.366	Positive charged surface: 394.085	Negative charged surface: 297.581	Volume: 374.125
Hydrophobic surface: 484.658	Hydrophilic surface: 212.708

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.