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NCID-ZINC01579642

MMsINC code: MMs02237435

Type: Ionized
Formula: C₁₈H₂₁N₄O₅+

SMILES:

Oc1ccc(cc1[N+](=O)[O-])CC(NC(=O)C([NH3+])Cc1ccccc1)C(=O)N

InChI:

InChI=1/C18H20N4O5/c19-13(8-11-4-2-1-3-5-11)18(25)21-14(17(20)24)9-12-6-7-16(23)15(10-12)22(26)27/h1-7,10,13-14,23H,8-9,19H2,(H2,20,24)(H,21,25)/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4659 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 373.389 g/mol	logS: -3.79566	SlogP: -0.33386	Reactive groups: 0

Topological Properties
Globularity: 0.0929744	Sterimol/B1: 3.00183	Sterimol/B2: 3.68275	Sterimol/B3: 4.5937
Sterimol/B4: 7.68312	Sterimol/L: 17.2891

Surface and Volume Properties
Accessible surface: 622.705	Positive charged surface: 340.451	Negative charged surface: 282.254	Volume: 343.25
Hydrophobic surface: 341.179	Hydrophilic surface: 281.526

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs02237434
NCID-ZINC01579642