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MMsINC code: MMs00845675

Type: Ionized
Formula: C₁₈H₂₃N₄O₂+

SMILES:

O1CC[NH+](CC1)C(CNC(=O)Nc1ccccc1)c1cccnc1

InChI:

InChI=1/C18H22N4O2/c23-18(21-16-6-2-1-3-7-16)20-14-17(15-5-4-8-19-13-15)22-9-11-24-12-10-22/h1-8,13,17H,9-12,14H2,(H2,20,21,23)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0547 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -2.10293	SlogP: 0.955	Reactive groups: 0

Topological Properties
Globularity: 0.0865915	Sterimol/B1: 3.8309	Sterimol/B2: 3.92432	Sterimol/B3: 4.60328
Sterimol/B4: 5.0369	Sterimol/L: 17.334

Surface and Volume Properties
Accessible surface: 571.474	Positive charged surface: 421.815	Negative charged surface: 149.659	Volume: 326.5
Hydrophobic surface: 483.357	Hydrophilic surface: 88.117

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00845674
CHEMDIV-ZINC00245492