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MMsINC code: MMs03453680

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2603 kcal/mol

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

Topological Properties
Globularity: 0.0195562	Sterimol/B1: 2.68871	Sterimol/B2: 3.73466	Sterimol/B3: 3.77013
Sterimol/B4: 4.03904	Sterimol/L: 22.8192

Surface and Volume Properties
Accessible surface: 657.738	Positive charged surface: 445.212	Negative charged surface: 207.106	Volume: 348.125
Hydrophobic surface: 576.097	Hydrophilic surface: 81.641

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:

MMs03453679
PUBCHEM-ZINC05939861