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MMsINC code: MMs01176709

Type: Neutral
Formula: C₂₄H₂₄N₃O₃+

SMILES:

O1C(CC(=O)C=C1C(=O)N(Cc1[nH+]cc[nH]1)c1cc(ccc1)-c1ccccc1)(C)
C

InChI:

InChI=1/C24H23N3O3/c1-24(2)15-20(28)14-21(30-24)23(29)27(16-22-25-11-12-26-22)19-10-6-9-18(13-19)17-7-4-3-5-8-17/h3-14H,15-16H2,1-2H3,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.806 kcal/mol

Physical Properties
Molecular Weight: 402.474 g/mol	logS: -5.69567	SlogP: 3.9473	Reactive groups: 1

Topological Properties
Globularity: 0.152347	Sterimol/B1: 4.35424	Sterimol/B2: 4.75136	Sterimol/B3: 5.24311
Sterimol/B4: 5.24323	Sterimol/L: 16.8456

Surface and Volume Properties
Accessible surface: 663.949	Positive charged surface: 427.281	Negative charged surface: 231.074	Volume: 397.125
Hydrophobic surface: 484.573	Hydrophilic surface: 179.376

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

MMs01176710
COMGENEX-ZINC06663569