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MMsINC code: MMs00895729

Type: Ionized
Formula: C₂₀H₂₃N₄O₃+

SMILES:

O(C)c1cc(N2N=C(c3c(cccc3)C2=O)C(=O)NCC[NH+](C)C)ccc1

InChI:

InChI=1/C20H22N4O3/c1-23(2)12-11-21-19(25)18-16-9-4-5-10-17(16)20(26)24(22-18)14-7-6-8-15(13-14)27-3/h4-10,13H,11-12H2,1-3H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.402 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -4.00577	SlogP: 0.3204	Reactive groups: 0

Topological Properties
Globularity: 0.0453708	Sterimol/B1: 2.3419	Sterimol/B2: 4.83723	Sterimol/B3: 6.59874
Sterimol/B4: 8.9489	Sterimol/L: 15.8031

Surface and Volume Properties
Accessible surface: 658.782	Positive charged surface: 478.591	Negative charged surface: 180.191	Volume: 360.25
Hydrophobic surface: 514.75	Hydrophilic surface: 144.032

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00895728
CHEMDIV-ZINC02941748