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MMsINC code: MMs03436728

Type: Ionized
Formula: C₂₁H₂₄N₅O₄+

SMILES:

O1CC[NH+](CC1)CCc1nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc2n1C

InChI:

InChI=1/C21H23N5O4/c1-24-19-7-4-16(22-21(27)15-2-5-17(6-3-15)26(28)29)14-18(19)23-20(24)8-9-25-10-12-30-13-11-25/h2-7,14H,8-13H2,1H3,(H,22,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.17 kcal/mol

Physical Properties
Molecular Weight: 410.454 g/mol	logS: -4.49064	SlogP: 1.55057	Reactive groups: 0

Topological Properties
Globularity: 0.0222209	Sterimol/B1: 2.26566	Sterimol/B2: 3.18374	Sterimol/B3: 3.35531
Sterimol/B4: 8.81096	Sterimol/L: 21.9626

Surface and Volume Properties
Accessible surface: 695.706	Positive charged surface: 459.408	Negative charged surface: 236.298	Volume: 387.625
Hydrophobic surface: 521.716	Hydrophilic surface: 173.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03436727
PUBCHEM-ZINC05902512