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MMsINC code: MMs01248074

Type: Neutral
Formula: C₂₁H₂₃N₂O₃+

SMILES:

O1c2c(ccc(O)c2C)C(=CC1=O)C[NH+]1CCN(CC1)c1ccccc1

InChI:

InChI=1/C21H22N2O3/c1-15-19(24)8-7-18-16(13-20(25)26-21(15)18)14-22-9-11-23(12-10-22)17-5-3-2-4-6-17/h2-8,13,24H,9-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.893 kcal/mol

Physical Properties
Molecular Weight: 351.426 g/mol	logS: -4.3232	SlogP: 1.40812	Reactive groups: 0

Topological Properties
Globularity: 0.0849513	Sterimol/B1: 2.91365	Sterimol/B2: 4.96438	Sterimol/B3: 5.13356
Sterimol/B4: 5.39368	Sterimol/L: 18.4811

Surface and Volume Properties
Accessible surface: 606.688	Positive charged surface: 398.864	Negative charged surface: 207.824	Volume: 350.625
Hydrophobic surface: 477.77	Hydrophilic surface: 128.918

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs01248075
ENAMINE-ZINC02123877