MMsINC Database Search


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MMsINC code: MMs02103203

Type: Neutral
Formula: C₂₃H₂₃N₃O₄

SMILES:

o1cccc1C(=O)Nc1cc(ccc1N1CCN(CC1)c1ccccc1)C(OC)=O

InChI:

InChI=1/C23H23N3O4/c1-29-23(28)17-9-10-20(19(16-17)24-22(27)21-8-5-15-30-21)26-13-11-25(12-14-26)18-6-3-2-4-7-18/h2-10,15-16H,11-14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=222.073 kcal/mol

Physical Properties
Molecular Weight: 405.454 g/mol	logS: -5.28617	SlogP: 3.6451	Reactive groups: 0

Topological Properties
Globularity: 0.0578063	Sterimol/B1: 2.5505	Sterimol/B2: 3.58949	Sterimol/B3: 3.62184
Sterimol/B4: 11.8231	Sterimol/L: 18.7707

Surface and Volume Properties
Accessible surface: 701.894	Positive charged surface: 451.886	Negative charged surface: 250.008	Volume: 384.5
Hydrophobic surface: 594.508	Hydrophilic surface: 107.386

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

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Ions/Tautomers related molecules: no related molecules available.