MMsINC Database Search


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MMsINC code: MMs01802503

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

o1cccc1C(=O)N1CCN(CC1)C(=O)COc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H22N2O4/c26-22(24-12-14-25(15-13-24)23(27)21-7-4-16-28-21)17-29-20-10-8-19(9-11-20)18-5-2-1-3-6-18/h1-11,16H,12-15,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.971 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -5.66311	SlogP: 3.31	Reactive groups: 0

Topological Properties
Globularity: 0.00878759	Sterimol/B1: 2.96928	Sterimol/B2: 3.16162	Sterimol/B3: 3.43275
Sterimol/B4: 5.81007	Sterimol/L: 23.1443

Surface and Volume Properties
Accessible surface: 677.146	Positive charged surface: 383.774	Negative charged surface: 282.301	Volume: 373.5
Hydrophobic surface: 600.154	Hydrophilic surface: 76.992

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.