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MMsINC code: MMs01676878

Type: Ionized
Formula: C₂₀H₂₃N₄O₂+

SMILES:

O=C1NC(=Nc2c1cccc2)C[NH+](CC(=O)NCc1ccccc1)CC

InChI:

InChI=1/C20H22N4O2/c1-2-24(14-19(25)21-12-15-8-4-3-5-9-15)13-18-22-17-11-7-6-10-16(17)20(26)23-18/h3-11H,2,12-14H2,1H3,(H,21,25)(H,22,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2202 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -4.33263	SlogP: 0.9476	Reactive groups: 0

Topological Properties
Globularity: 0.0731866	Sterimol/B1: 2.51335	Sterimol/B2: 3.67537	Sterimol/B3: 5.97812
Sterimol/B4: 6.45823	Sterimol/L: 19.6162

Surface and Volume Properties
Accessible surface: 644.772	Positive charged surface: 416.974	Negative charged surface: 227.798	Volume: 352
Hydrophobic surface: 493.964	Hydrophilic surface: 150.808

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01676877
ENAMINE-ZINC06581221