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MMsINC code: MMs03453678

Type: Ionized
Formula: C₂₁H₂₃N₂O₂+

SMILES:

O(CC(O)C[NH2+]Cc1cccnc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H22N2O2/c24-20(15-23-14-17-5-4-12-22-13-17)16-25-21-10-8-19(9-11-21)18-6-2-1-3-7-18/h1-13,20,23-24H,14-16H2/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5497 kcal/mol

Physical Properties
Molecular Weight: 335.427 g/mol	logS: -3.91141	SlogP: 2.5183	Reactive groups: 0

Topological Properties
Globularity: 0.0229458	Sterimol/B1: 3.43147	Sterimol/B2: 3.48744	Sterimol/B3: 3.52644
Sterimol/B4: 3.66963	Sterimol/L: 22.9076

Surface and Volume Properties
Accessible surface: 655.792	Positive charged surface: 443.093	Negative charged surface: 208.279	Volume: 348.375
Hydrophobic surface: 573.945	Hydrophilic surface: 81.847

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

search links for this molecule:

Parent related molecule:

MMs03453677
PUBCHEM-ZINC05939859