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MMsINC code: MMs02067291

Type: Neutral
Formula: C₁₆H₂₂N₄O₅

SMILES:

OC(=O)C(N1CCN(CC1)C)CC(=O)Nc1cc([N+](=O)[O-])ccc1C

InChI:

InChI=1/C16H22N4O5/c1-11-3-4-12(20(24)25)9-13(11)17-15(21)10-14(16(22)23)19-7-5-18(2)6-8-19/h3-4,9,14H,5-8,10H2,1-2H3,(H,17,21)(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.389 kcal/mol

Physical Properties
Molecular Weight: 350.375 g/mol	logS: -2.36005	SlogP: 0.93242	Reactive groups: 0

Topological Properties
Globularity: 0.196939	Sterimol/B1: 2.29634	Sterimol/B2: 4.72503	Sterimol/B3: 5.90556
Sterimol/B4: 7.54106	Sterimol/L: 14.4109

Surface and Volume Properties
Accessible surface: 589.786	Positive charged surface: 392.664	Negative charged surface: 197.122	Volume: 316.625
Hydrophobic surface: 405.76	Hydrophilic surface: 184.026

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02067292
IFLAB-ZINC04939712