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MMsINC code: MMs02117878

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O(CCCN1CCN(CC1)c1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C=O

InChI:

InChI=1/C20H23N3O4/c24-16-17-2-8-20(9-3-17)27-15-1-10-21-11-13-22(14-12-21)18-4-6-19(7-5-18)23(25)26/h2-9,16H,1,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.312 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -4.20185	SlogP: 2.9984	Reactive groups: 1

Topological Properties
Globularity: 0.021521	Sterimol/B1: 2.38095	Sterimol/B2: 2.51101	Sterimol/B3: 3.90403
Sterimol/B4: 5.66287	Sterimol/L: 22.8888

Surface and Volume Properties
Accessible surface: 652.152	Positive charged surface: 406.459	Negative charged surface: 245.693	Volume: 352.5
Hydrophobic surface: 487.469	Hydrophilic surface: 164.683

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02117879
KEYORGANICS-ZINC04038387