MMsINC Database Search


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MMsINC code: MMs01181001

Type: Neutral
Formula: C₂₁H₂₅NO₃

SMILES:

O1CCOc2c1cc(cc2)C(=O)N(Cc1ccccc1C)CC(C)C

InChI:

InChI=1/C21H25NO3/c1-15(2)13-22(14-18-7-5-4-6-16(18)3)21(23)17-8-9-19-20(12-17)25-11-10-24-19/h4-9,12,15H,10-11,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.126 kcal/mol

Physical Properties
Molecular Weight: 339.435 g/mol	logS: -4.64719	SlogP: 4.33102	Reactive groups: 0

Topological Properties
Globularity: 0.124824	Sterimol/B1: 2.37681	Sterimol/B2: 2.76103	Sterimol/B3: 5.30144
Sterimol/B4: 8.78696	Sterimol/L: 15.2924

Surface and Volume Properties
Accessible surface: 586.98	Positive charged surface: 392.694	Negative charged surface: 194.286	Volume: 341.5
Hydrophobic surface: 509.399	Hydrophilic surface: 77.581

Pharmacophoric Properties
Hydrogen bond donors: 0	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.