MMsINC Database Search


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MMsINC code: MMs00859942

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C(=O)c1cnc2c(cc(cc2C)C)c1Nc1ccc(cc1)C(OC)=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.243 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.3188	SlogP: 4.55854	Reactive groups: 0

Topological Properties
Globularity: 0.171825	Sterimol/B1: 2.32527	Sterimol/B2: 4.24362	Sterimol/B3: 4.95381
Sterimol/B4: 12.8893	Sterimol/L: 15.9748

Surface and Volume Properties
Accessible surface: 674.996	Positive charged surface: 477.721	Negative charged surface: 194.694	Volume: 367.5
Hydrophobic surface: 562.112	Hydrophilic surface: 112.884

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.