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MMsINC code: MMs02181090

Type: Ionized
Formula: C₁₉H₂₂N₃O₂+

SMILES:

OC=1c2c(N(CC)C(=O)C=1C([NH2+]Cc1cccnc1)C)cccc2

InChI:

InChI=1/C19H21N3O2/c1-3-22-16-9-5-4-8-15(16)18(23)17(19(22)24)13(2)21-12-14-7-6-10-20-11-14/h4-11,13,21,23H,3,12H2,1-2H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9595 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -2.6996	SlogP: 2.1357	Reactive groups: 0

Topological Properties
Globularity: 0.132623	Sterimol/B1: 2.48197	Sterimol/B2: 4.13277	Sterimol/B3: 4.65215
Sterimol/B4: 8.18835	Sterimol/L: 15.9853

Surface and Volume Properties
Accessible surface: 589.51	Positive charged surface: 407.549	Negative charged surface: 181.96	Volume: 327.875
Hydrophobic surface: 471.816	Hydrophilic surface: 117.694

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02181089
MDPI-ZINC03847572