MMsINC Database Search


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MMsINC code: MMs01157389

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O1CC(=O)N(c2c1cc(cc2)C)Cc1cc(ccc1)C(=O)NCCOC

InChI:

InChI=1/C20H22N2O4/c1-14-6-7-17-18(10-14)26-13-19(23)22(17)12-15-4-3-5-16(11-15)20(24)21-8-9-25-2/h3-7,10-11H,8-9,12-13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7979 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.21079	SlogP: 2.56322	Reactive groups: 0

Topological Properties
Globularity: 0.0654511	Sterimol/B1: 2.11066	Sterimol/B2: 3.45931	Sterimol/B3: 4.08317
Sterimol/B4: 9.38717	Sterimol/L: 16.8198

Surface and Volume Properties
Accessible surface: 633.166	Positive charged surface: 444.559	Negative charged surface: 188.607	Volume: 342.875
Hydrophobic surface: 534.736	Hydrophilic surface: 98.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.