MMsINC Database Search


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MMsINC code: MMs00472818

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O(C)c1ccc(NC(=O)C2N(Cc3c(C2)cccc3)C(OC(C)(C)C)=O)cc1

InChI:

InChI=1/C22H26N2O4/c1-22(2,3)28-21(26)24-14-16-8-6-5-7-15(16)13-19(24)20(25)23-17-9-11-18(27-4)12-10-17/h5-12,19H,13-14H2,1-4H3,(H,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.62 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -4.71415	SlogP: 4.26207	Reactive groups: 0

Topological Properties
Globularity: 0.105924	Sterimol/B1: 2.22738	Sterimol/B2: 3.82525	Sterimol/B3: 5.99532
Sterimol/B4: 8.60768	Sterimol/L: 18.2498

Surface and Volume Properties
Accessible surface: 669.414	Positive charged surface: 456.46	Negative charged surface: 212.955	Volume: 373.875
Hydrophobic surface: 573.045	Hydrophilic surface: 96.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.