MMsINC Database Search


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MMsINC code: MMs00260905

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C)c1cc(NC(=O)C=2C(=O)N(c3c(cccc3)C=2O)CCCC)ccc1

InChI:

InChI=1/C21H22N2O4/c1-3-4-12-23-17-11-6-5-10-16(17)19(24)18(21(23)26)20(25)22-14-8-7-9-15(13-14)27-2/h5-11,13,24H,3-4,12H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.221 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.88388	SlogP: 3.7497	Reactive groups: 0

Topological Properties
Globularity: 0.022767	Sterimol/B1: 2.11844	Sterimol/B2: 2.15067	Sterimol/B3: 4.05272
Sterimol/B4: 9.47954	Sterimol/L: 19.0371

Surface and Volume Properties
Accessible surface: 636.431	Positive charged surface: 416.066	Negative charged surface: 220.365	Volume: 353
Hydrophobic surface: 514.531	Hydrophilic surface: 121.9

Pharmacophoric Properties
Hydrogen bond donors: 2	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.