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MMsINC code: MMs03386742

Type: Ionized
Formula: C₂₁H₂₄N₅O₄+

SMILES:

O(C)c1ccc(cc1)C(=O)N1CC[NH+](CC1)Cc1nc2cc([N+](=O)[O-])ccc2n
1C

InChI:

InChI=1/C21H23N5O4/c1-23-19-8-5-16(26(28)29)13-18(19)22-20(23)14-24-9-11-25(12-10-24)21(27)15-3-6-17(30-2)7-4-15/h3-8,13H,9-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.04 kcal/mol

Physical Properties
Molecular Weight: 410.454 g/mol	logS: -4.2014	SlogP: 1.6566	Reactive groups: 0

Topological Properties
Globularity: 0.0495874	Sterimol/B1: 2.71247	Sterimol/B2: 3.24194	Sterimol/B3: 4.45308
Sterimol/B4: 9.04548	Sterimol/L: 18.2378

Surface and Volume Properties
Accessible surface: 692.711	Positive charged surface: 459.249	Negative charged surface: 233.462	Volume: 387
Hydrophobic surface: 530.247	Hydrophilic surface: 162.464

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs03386741
PUBCHEM-ZINC05790502