MMsINC Database Search


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MMsINC code: MMs02945361

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O(CCNC(=O)c1ccc(OC)cc1)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C20H25NO3/c1-14(2)18-10-5-15(3)13-19(18)24-12-11-21-20(22)16-6-8-17(23-4)9-7-16/h5-10,13-14H,11-12H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2302 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -5.09094	SlogP: 3.93582	Reactive groups: 0

Topological Properties
Globularity: 0.137674	Sterimol/B1: 2.23937	Sterimol/B2: 3.63502	Sterimol/B3: 6.66946
Sterimol/B4: 6.82335	Sterimol/L: 16.4562

Surface and Volume Properties
Accessible surface: 634.545	Positive charged surface: 433.413	Negative charged surface: 201.133	Volume: 341
Hydrophobic surface: 545.896	Hydrophilic surface: 88.649

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.