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IFLAB-ZINC04568727

MMsINC code: MMs02059315

Type: Ionized
Formula: C₂₀H₂₂N₃O₆+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)c1ccc([N+](=O)[O-])cc1)c1cc2OCOc2cc1

InChI:

InChI=1/C20H21N3O6/c24-20(14-1-4-16(5-2-14)23(25)26)21-12-17(22-7-9-27-10-8-22)15-3-6-18-19(11-15)29-13-28-18/h1-6,11,17H,7-10,12-13H2,(H,21,24)/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.03 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.411 g/mol	logS: -4.20922	SlogP: 0.8052	Reactive groups: 0

Topological Properties
Globularity: 0.100578	Sterimol/B1: 3.10541	Sterimol/B2: 3.16147	Sterimol/B3: 4.94801
Sterimol/B4: 8.92307	Sterimol/L: 17.4345

Surface and Volume Properties
Accessible surface: 635.625	Positive charged surface: 417.478	Negative charged surface: 218.147	Volume: 362.75
Hydrophobic surface: 435.637	Hydrophilic surface: 199.988

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02059314
IFLAB-ZINC04568727