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MMsINC code: MMs01605817

Type: Neutral
Formula: C₂₅H₂₀N₃O₃+

SMILES:

O(C(=O)c1cc2[nH+]c(n(c2cc1)-c1ccccc1)C)CC(=O)c1c2c([nH]c1)cc
cc2

InChI:

InChI=1/C25H19N3O3/c1-16-27-22-13-17(11-12-23(22)28(16)18-7-3-2-4-8-18)25(30)31-15-24(29)20-14-26-21-10-6-5-9-19(20)21/h2-14,26H,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2424 kcal/mol

Physical Properties
Molecular Weight: 410.453 g/mol	logS: -6.26123	SlogP: 4.27402	Reactive groups: 0

Topological Properties
Globularity: 0.0109363	Sterimol/B1: 3.05934	Sterimol/B2: 3.07706	Sterimol/B3: 3.24757
Sterimol/B4: 7.65301	Sterimol/L: 20.5886

Surface and Volume Properties
Accessible surface: 706.54	Positive charged surface: 403.963	Negative charged surface: 297.017	Volume: 393.875
Hydrophobic surface: 544.231	Hydrophilic surface: 162.309

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01605818
ENAMINE-ZINC05267373