MMsINC Database Search


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MMsINC code: MMs00937279

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1cc2c(cc1OC)C(=O)N(C=C2C(=O)N(C)c1cc(ccc1)C)C

InChI:

InChI=1/C21H22N2O4/c1-13-7-6-8-14(9-13)23(3)21(25)17-12-22(2)20(24)16-11-19(27-5)18(26-4)10-15(16)17/h6-12H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.331 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.2947	SlogP: 3.10172	Reactive groups: 0

Topological Properties
Globularity: 0.0801745	Sterimol/B1: 2.49486	Sterimol/B2: 5.49306	Sterimol/B3: 6.35812
Sterimol/B4: 6.49339	Sterimol/L: 17.1801

Surface and Volume Properties
Accessible surface: 619.938	Positive charged surface: 457.203	Negative charged surface: 162.735	Volume: 352.875
Hydrophobic surface: 548.714	Hydrophilic surface: 71.224

Pharmacophoric Properties
Hydrogen bond donors: 0	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.