MMsINC Database Search


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MMsINC code: MMs01537027

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

o1cccc1CNc1ccccc1C(OCC(=O)N1CCCc2c1cccc2)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.085 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -5.35862	SlogP: 4.29427	Reactive groups: 0

Topological Properties
Globularity: 0.0185846	Sterimol/B1: 3.1234	Sterimol/B2: 3.5122	Sterimol/B3: 5.57928
Sterimol/B4: 7.31083	Sterimol/L: 17.9028

Surface and Volume Properties
Accessible surface: 686.673	Positive charged surface: 409.707	Negative charged surface: 276.966	Volume: 373.125
Hydrophobic surface: 608.78	Hydrophilic surface: 77.893

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.