MMsINC Database Search


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MMsINC code: MMs00537952

Type: Neutral
Formula: C₂₁H₂₇NO₃

SMILES:

O(CC(=O)NCCOc1ccc(cc1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H27NO3/c1-16-5-9-18(10-6-16)24-14-13-22-20(23)15-25-19-11-7-17(8-12-19)21(2,3)4/h5-12H,13-15H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9168 kcal/mol

Physical Properties
Molecular Weight: 341.451 g/mol	logS: -5.94605	SlogP: 3.86652	Reactive groups: 0

Topological Properties
Globularity: 0.0261496	Sterimol/B1: 2.50014	Sterimol/B2: 3.36682	Sterimol/B3: 3.76397
Sterimol/B4: 7.37552	Sterimol/L: 21.3575

Surface and Volume Properties
Accessible surface: 680.486	Positive charged surface: 445.152	Negative charged surface: 235.334	Volume: 356.25
Hydrophobic surface: 566.907	Hydrophilic surface: 113.579

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.