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MMsINC code: MMs01027916

Type: Ionized
Formula: C₁₉H₂₂N₅O₂+

SMILES:

O=C1N(N=Cn2c1ccc2)CC(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C19H21N5O2/c25-18(14-24-19(26)17-7-4-8-23(17)15-20-24)22-11-9-21(10-12-22)13-16-5-2-1-3-6-16/h1-8,15H,9-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7336 kcal/mol

Physical Properties
Molecular Weight: 352.418 g/mol	logS: -2.41111	SlogP: -0.071	Reactive groups: 0

Topological Properties
Globularity: 0.0569269	Sterimol/B1: 2.71129	Sterimol/B2: 3.26413	Sterimol/B3: 4.72847
Sterimol/B4: 5.39926	Sterimol/L: 19.9028

Surface and Volume Properties
Accessible surface: 621.939	Positive charged surface: 412.974	Negative charged surface: 208.965	Volume: 343.75
Hydrophobic surface: 468.849	Hydrophilic surface: 153.09

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01027915
CHEMDIV-ZINC06799469