MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00915696

Type: Ionized
Formula: C₂₃H₂₄N₃O₄-

SMILES:

O(C)c1ccc(N2CCN(CC2)C(=O)Cc2c3c(n(C)c2C(=O)[O-])cccc3)cc1

InChI:

InChI=1/C23H25N3O4/c1-24-20-6-4-3-5-18(20)19(22(24)23(28)29)15-21(27)26-13-11-25(12-14-26)16-7-9-17(30-2)10-8-16/h3-10H,11-15H2,1-2H3,(H,28,29)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.06 kcal/mol

Physical Properties
Molecular Weight: 406.462 g/mol	logS: -3.97414	SlogP: 1.80087	Reactive groups: 0

Topological Properties
Globularity: 0.0597046	Sterimol/B1: 2.47022	Sterimol/B2: 2.77469	Sterimol/B3: 4.5633
Sterimol/B4: 7.54081	Sterimol/L: 21.0605

Surface and Volume Properties
Accessible surface: 663.913	Positive charged surface: 461.075	Negative charged surface: 198.382	Volume: 391.625
Hydrophobic surface: 561.976	Hydrophilic surface: 101.937

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

search links for this molecule:

Parent related molecule:

MMs00915695
CHEMDIV-ZINC03660310