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MMsINC code: MMs00422019

Type: Ionized
Formula: C₁₈H₂₃N₄O₂+

SMILES:

O=C(N\C(=C\c1[nH]ccc1)\C(=O)NCC[NH+](C)C)c1ccccc1

InChI:

InChI=1/C18H22N4O2/c1-22(2)12-11-20-18(24)16(13-15-9-6-10-19-15)21-17(23)14-7-4-3-5-8-14/h3-10,13,19H,11-12H2,1-2H3,(H,20,24)(H,21,23)/p+1/b16-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2685 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -2.51249	SlogP: 0.0463	Reactive groups: 0

Topological Properties
Globularity: 0.0495769	Sterimol/B1: 2.88871	Sterimol/B2: 3.7667	Sterimol/B3: 5.07328
Sterimol/B4: 7.38737	Sterimol/L: 15.8904

Surface and Volume Properties
Accessible surface: 618.97	Positive charged surface: 431.224	Negative charged surface: 187.746	Volume: 332.75
Hydrophobic surface: 450.537	Hydrophilic surface: 168.433

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00422018
ASINEX-ZINC04983941