MMsINC Database Search


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MMsINC code: MMs01146165

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(C)c1c(OC)c(OC)ccc1\C=N\NC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H26N2O4/c1-21(2,3)16-10-7-14(8-11-16)20(24)23-22-13-15-9-12-17(25-4)19(27-6)18(15)26-5/h7-13H,1-6H3,(H,23,24)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.602 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -5.70887	SlogP: 3.7738	Reactive groups: 0

Topological Properties
Globularity: 0.0246021	Sterimol/B1: 2.38265	Sterimol/B2: 4.52139	Sterimol/B3: 4.8641
Sterimol/B4: 4.96456	Sterimol/L: 20.8332

Surface and Volume Properties
Accessible surface: 664.537	Positive charged surface: 492.238	Negative charged surface: 172.299	Volume: 371.25
Hydrophobic surface: 538.859	Hydrophilic surface: 125.678

Pharmacophoric Properties
Hydrogen bond donors: 1	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.