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MMsINC code: MMs01604370

Type: Neutral
Formula: C₂₂H₂₀N₃O₃+

SMILES:

O(Cc1ccccc1)c1ccc(OCC(=O)Nc2[nH+]c3c([nH]2)cccc3)cc1

InChI:

InChI=1/C22H19N3O3/c26-21(25-22-23-19-8-4-5-9-20(19)24-22)15-28-18-12-10-17(11-13-18)27-14-16-6-2-1-3-7-16/h1-13H,14-15H2,(H2,23,24,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4521 kcal/mol

Physical Properties
Molecular Weight: 374.42 g/mol	logS: -6.24702	SlogP: 3.8449	Reactive groups: 0

Topological Properties
Globularity: 0.0136119	Sterimol/B1: 3.63151	Sterimol/B2: 3.65888	Sterimol/B3: 4.02251
Sterimol/B4: 4.11446	Sterimol/L: 24.6305

Surface and Volume Properties
Accessible surface: 694.382	Positive charged surface: 429.3	Negative charged surface: 265.081	Volume: 364.875
Hydrophobic surface: 554.63	Hydrophilic surface: 139.752

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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

MMs01604371
ENAMINE-ZINC05263027