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MMsINC code: MMs01177128

Type: Neutral
Formula: C₂₄H₂₂N₃O₃+

SMILES:

O1c2cc(ccc2OC1)CN(C(=O)c1ccccc1)Cc1[nH+]c2c(n1C)cccc2

InChI:

InChI=1/C24H21N3O3/c1-26-20-10-6-5-9-19(20)25-23(26)15-27(24(28)18-7-3-2-4-8-18)14-17-11-12-21-22(13-17)30-16-29-21/h2-13H,14-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9587 kcal/mol

Physical Properties
Molecular Weight: 400.458 g/mol	logS: -5.03706	SlogP: 4.4557	Reactive groups: 0

Topological Properties
Globularity: 0.21292	Sterimol/B1: 2.29268	Sterimol/B2: 6.04099	Sterimol/B3: 6.18444
Sterimol/B4: 6.5092	Sterimol/L: 15.4552

Surface and Volume Properties
Accessible surface: 611.739	Positive charged surface: 406.087	Negative charged surface: 205.651	Volume: 388.75
Hydrophobic surface: 493.342	Hydrophilic surface: 118.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01177129
COMGENEX-ZINC06668956