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MMsINC code: MMs00760816

Type: Neutral
Formula: C₁₈H₂₁N₃O₅

SMILES:

OC(=O)C1CC=CCC1C(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H21N3O5/c22-17(15-3-1-2-4-16(15)18(23)24)20-11-9-19(10-12-20)13-5-7-14(8-6-13)21(25)26/h1-2,5-8,15-16H,3-4,9-12H2,(H,23,24)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.141 kcal/mol

Physical Properties
Molecular Weight: 359.382 g/mol	logS: -2.24524	SlogP: 1.9104	Reactive groups: 0

Topological Properties
Globularity: 0.106635	Sterimol/B1: 3.39907	Sterimol/B2: 4.34	Sterimol/B3: 4.42483
Sterimol/B4: 5.30837	Sterimol/L: 17.6393

Surface and Volume Properties
Accessible surface: 581.31	Positive charged surface: 348.478	Negative charged surface: 232.832	Volume: 320.5
Hydrophobic surface: 363.935	Hydrophilic surface: 217.375

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00760817
CHEMBRIDGE-ZINC04052487