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MMsINC code: MMs00395885

Type: Neutral
Formula: C₁₈H₂₅N₃O₅

SMILES:

O(C(=O)CN(C(=O)CNC1CCCCC1)c1cc([N+](=O)[O-])ccc1)CC

InChI:

InChI=1/C18H25N3O5/c1-2-26-18(23)13-20(15-9-6-10-16(11-15)21(24)25)17(22)12-19-14-7-4-3-5-8-14/h6,9-11,14,19H,2-5,7-8,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5226 kcal/mol

Physical Properties
Molecular Weight: 363.414 g/mol	logS: -4.24467	SlogP: 2.4132	Reactive groups: 1

Topological Properties
Globularity: 0.0836202	Sterimol/B1: 2.15976	Sterimol/B2: 3.83489	Sterimol/B3: 4.63065
Sterimol/B4: 10.4958	Sterimol/L: 17.5847

Surface and Volume Properties
Accessible surface: 655.438	Positive charged surface: 420.125	Negative charged surface: 235.314	Volume: 343.625
Hydrophobic surface: 469.834	Hydrophilic surface: 185.604

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

MMs00395886
ASINEX-ZINC04891342