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MMsINC code: MMs01541412

Type: Neutral
Formula: C₂₃H₂₀N₃O₃+

SMILES:

O(C(=O)c1[nH+]c2n(c1)C=CC=C2)C(C(=O)Nc1ccccc1-c1ccccc1)C

InChI:

InChI=1/C23H19N3O3/c1-16(29-23(28)20-15-26-14-8-7-13-21(26)24-20)22(27)25-19-12-6-5-11-18(19)17-9-3-2-4-10-17/h2-16H,1H3,(H,25,27)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0001 kcal/mol

Physical Properties
Molecular Weight: 386.431 g/mol	logS: -5.876	SlogP: 3.6507	Reactive groups: 0

Topological Properties
Globularity: 0.0385153	Sterimol/B1: 2.37839	Sterimol/B2: 3.74812	Sterimol/B3: 5.26263
Sterimol/B4: 8.00617	Sterimol/L: 18.3529

Surface and Volume Properties
Accessible surface: 677.748	Positive charged surface: 420.281	Negative charged surface: 256.613	Volume: 375.75
Hydrophobic surface: 520.367	Hydrophilic surface: 157.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules

MMs01541413
ENAMINE-ZINC04485202