MMsINC Database Search


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MMsINC code: MMs01979591

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C(=O)c1cnc2c(cccc2CC)c1Nc1ccc(cc1)C(OC)=O)CC

InChI:

InChI=1/C22H22N2O4/c1-4-14-7-6-8-17-19(14)23-13-18(22(26)28-5-2)20(17)24-16-11-9-15(10-12-16)21(25)27-3/h6-13H,4-5H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.867 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.3601	SlogP: 4.50407	Reactive groups: 0

Topological Properties
Globularity: 0.130938	Sterimol/B1: 3.84644	Sterimol/B2: 3.96385	Sterimol/B3: 5.17006
Sterimol/B4: 10.5206	Sterimol/L: 17.1111

Surface and Volume Properties
Accessible surface: 671.371	Positive charged surface: 474.646	Negative charged surface: 193.94	Volume: 367.5
Hydrophobic surface: 537.182	Hydrophilic surface: 134.189

Pharmacophoric Properties
Hydrogen bond donors: 1	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.