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MMsINC code: MMs00421939

Type: Ionized
Formula: C₁₉H₂₅N₄O₂+

SMILES:

O=C(N\C(=C\c1n(ccc1)C)\C(=O)NCC[NH+](C)C)c1ccccc1

InChI:

InChI=1/C19H24N4O2/c1-22(2)13-11-20-19(25)17(14-16-10-7-12-23(16)3)21-18(24)15-8-5-4-6-9-15/h4-10,12,14H,11,13H2,1-3H3,(H,20,25)(H,21,24)/p+1/b17-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5529 kcal/mol

Physical Properties
Molecular Weight: 341.435 g/mol	logS: -2.4065	SlogP: 0.4159	Reactive groups: 0

Topological Properties
Globularity: 0.0924482	Sterimol/B1: 2.07925	Sterimol/B2: 2.09967	Sterimol/B3: 5.82125
Sterimol/B4: 8.69771	Sterimol/L: 17.0303

Surface and Volume Properties
Accessible surface: 626.699	Positive charged surface: 461.643	Negative charged surface: 165.056	Volume: 354
Hydrophobic surface: 497.565	Hydrophilic surface: 129.134

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs00421938
ASINEX-ZINC04983516