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BACHEM-ZINC04899727

MMsINC code: MMs00485253

Type: Ionized
Formula: C₁₈H₂₁N₄O₄+

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(NC(=O)C([NH3+])C)Cc1ccccc1

InChI:

InChI=1/C18H20N4O4/c1-12(19)17(23)21-16(11-13-5-3-2-4-6-13)18(24)20-14-7-9-15(10-8-14)22(25)26/h2-10,12,16H,11,19H2,1H3,(H,20,24)(H,21,23)/p+1/t12-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6354 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 357.39 g/mol	logS: -4.37332	SlogP: 0.89117	Reactive groups: 0

Topological Properties
Globularity: 0.048222	Sterimol/B1: 2.71703	Sterimol/B2: 3.74449	Sterimol/B3: 3.9259
Sterimol/B4: 8.01157	Sterimol/L: 17.0544

Surface and Volume Properties
Accessible surface: 614.199	Positive charged surface: 349.747	Negative charged surface: 264.452	Volume: 338.875
Hydrophobic surface: 392.582	Hydrophilic surface: 221.617

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00485252
BACHEM-ZINC04899727