MMsINC Database Search


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MMsINC code: MMs02006826

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(CC)c1ccc(cc1)C(=O)NCCc1cc2c(nc1O)cc(OC)cc2

InChI:

InChI=1/C21H22N2O4/c1-3-27-17-7-4-14(5-8-17)20(24)22-11-10-16-12-15-6-9-18(26-2)13-19(15)23-21(16)25/h4-9,12-13H,3,10-11H2,1-2H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7994 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.3262	SlogP: 3.32017	Reactive groups: 0

Topological Properties
Globularity: 0.0311376	Sterimol/B1: 2.706	Sterimol/B2: 3.59336	Sterimol/B3: 4.13847
Sterimol/B4: 5.06074	Sterimol/L: 23.5135

Surface and Volume Properties
Accessible surface: 668.414	Positive charged surface: 433.658	Negative charged surface: 229.537	Volume: 353.25
Hydrophobic surface: 511.351	Hydrophilic surface: 157.063

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.