MMsINC Database Search


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MMsINC code: MMs02698187

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O(C(=O)c1cc(NC(=O)C)c(cc1)C)Cc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H25NO3/c1-14-6-9-17(12-19(14)22-15(2)23)20(24)25-13-16-7-10-18(11-8-16)21(3,4)5/h6-12H,13H2,1-5H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.13 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -5.92401	SlogP: 4.87432	Reactive groups: 0

Topological Properties
Globularity: 0.0359264	Sterimol/B1: 2.34032	Sterimol/B2: 3.57174	Sterimol/B3: 3.74835
Sterimol/B4: 6.9563	Sterimol/L: 19.7092

Surface and Volume Properties
Accessible surface: 651.749	Positive charged surface: 407.363	Negative charged surface: 244.387	Volume: 348.375
Hydrophobic surface: 514.48	Hydrophilic surface: 137.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.