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MMsINC code: MMs00412714

Type: Ionized
Formula: C₂₁H₂₇N₄O₄+

SMILES:

O(CC)c1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1N1CC[NH+](CC1)CC

InChI:

InChI=1/C21H26N4O4/c1-3-23-11-13-24(14-12-23)19-10-9-16(25(27)28)15-17(19)21(26)22-18-7-5-6-8-20(18)29-4-2/h5-10,15H,3-4,11-14H2,1-2H3,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.098 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -4.79965	SlogP: 1.9706	Reactive groups: 0

Topological Properties
Globularity: 0.184227	Sterimol/B1: 4.0481	Sterimol/B2: 4.36887	Sterimol/B3: 4.8122
Sterimol/B4: 9.86328	Sterimol/L: 15.2503

Surface and Volume Properties
Accessible surface: 679.056	Positive charged surface: 448.97	Negative charged surface: 230.086	Volume: 391.25
Hydrophobic surface: 500.965	Hydrophilic surface: 178.091

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

search links for this molecule:

Parent related molecule:

MMs00412713
ASINEX-ZINC04954393