MMsINC Database Search


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MMsINC code: MMs00859976

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C(OC)=O)c1Nc1ccccc1CC)CC

InChI:

InChI=1/C22H22N2O4/c1-4-14-8-6-7-9-18(14)24-20-16-12-15(21(25)27-3)10-11-19(16)23-13-17(20)22(26)28-5-2/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)=114.225 kcal/mol

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

Topological Properties
Globularity: 0.127999	Sterimol/B1: 2.48963	Sterimol/B2: 2.78275	Sterimol/B3: 7.20743
Sterimol/B4: 9.59804	Sterimol/L: 18.1134

Surface and Volume Properties
Accessible surface: 656.223	Positive charged surface: 455.828	Negative charged surface: 197.585	Volume: 367.625
Hydrophobic surface: 526.948	Hydrophilic surface: 129.275

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.