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MMsINC code: MMs00817045

Type: Ionized
Formula: C₁₉H₂₃N₄O₄+

SMILES:

O(C)c1cc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CC[NH+](CC2)C)ccc1

InChI:

InChI=1/C19H22N4O4/c1-21-8-10-22(11-9-21)18-7-6-15(23(25)26)13-17(18)19(24)20-14-4-3-5-16(12-14)27-2/h3-7,12-13H,8-11H2,1-2H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.288 kcal/mol

Physical Properties
Molecular Weight: 371.417 g/mol	logS: -4.14523	SlogP: 1.1904	Reactive groups: 0

Topological Properties
Globularity: 0.13931	Sterimol/B1: 2.151	Sterimol/B2: 4.00736	Sterimol/B3: 4.06288
Sterimol/B4: 11.2397	Sterimol/L: 15.332

Surface and Volume Properties
Accessible surface: 619.434	Positive charged surface: 427.281	Negative charged surface: 192.153	Volume: 352.375
Hydrophobic surface: 448.327	Hydrophilic surface: 171.107

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

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Parent related molecule:

MMs00817044
CHEMBRIDGE-ZINC04978280