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MMsINC code: MMs03246045

Type: Neutral
Formula: C₂₁H₂₈N₂O₄

SMILES:

O(CC(O)CNC(C)(C)C)c1cc(OC)ccc1C(=O)Nc1ccccc1

InChI:

InChI=1/C21H28N2O4/c1-21(2,3)22-13-16(24)14-27-19-12-17(26-4)10-11-18(19)20(25)23-15-8-6-5-7-9-15/h5-12,16,22,24H,13-14H2,1-4H3,(H,23,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.229 kcal/mol

Physical Properties
Molecular Weight: 372.465 g/mol	logS: -4.00166	SlogP: 3.0753	Reactive groups: 0

Topological Properties
Globularity: 0.037894	Sterimol/B1: 2.42907	Sterimol/B2: 4.84486	Sterimol/B3: 6.92828
Sterimol/B4: 8.63662	Sterimol/L: 17.7884

Surface and Volume Properties
Accessible surface: 693.827	Positive charged surface: 471.926	Negative charged surface: 221.901	Volume: 373.75
Hydrophobic surface: 542.919	Hydrophilic surface: 150.908

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03246046
PUBCHEM-ZINC05353173