MMsINC Database Search


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

MMsINC code: MMs01685100

Type: Neutral
Formula: C₂₃H₂₃N₃O₄

SMILES:

O(C(=O)C1CCN(CC1)C(=O)Nc1ccccc1)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H23N3O4/c27-21(19-14-24-20-9-5-4-8-18(19)20)15-30-22(28)16-10-12-26(13-11-16)23(29)25-17-6-2-1-3-7-17/h1-9,14,16,24H,10-13,15H2,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3301 kcal/mol

Physical Properties
Molecular Weight: 405.454 g/mol	logS: -4.42838	SlogP: 3.8379	Reactive groups: 0

Topological Properties
Globularity: 0.0359991	Sterimol/B1: 2.40129	Sterimol/B2: 3.47159	Sterimol/B3: 5.18809
Sterimol/B4: 6.80004	Sterimol/L: 22.3959

Surface and Volume Properties
Accessible surface: 703.42	Positive charged surface: 431.354	Negative charged surface: 265.525	Volume: 381.25
Hydrophobic surface: 560.081	Hydrophilic surface: 143.339

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

Ions/Tautomers related molecules: no related molecules available.