MMsINC Database Search


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MMsINC code: MMs02006786

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1cc(OC)ccc1C(=O)NCCc1cc2c(nc1O)cc(cc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9991 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.47291	SlogP: 3.23849	Reactive groups: 0

Topological Properties
Globularity: 0.0390414	Sterimol/B1: 3.91664	Sterimol/B2: 4.69215	Sterimol/B3: 4.74382
Sterimol/B4: 5.45376	Sterimol/L: 21.277

Surface and Volume Properties
Accessible surface: 659.497	Positive charged surface: 450.825	Negative charged surface: 203.361	Volume: 353
Hydrophobic surface: 536.712	Hydrophilic surface: 122.785

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.