MMsINC Database Search


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MMsINC code: MMs00537010

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1855 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -4.94423	SlogP: 3.98272	Reactive groups: 0

Topological Properties
Globularity: 0.0261065	Sterimol/B1: 2.91541	Sterimol/B2: 3.05044	Sterimol/B3: 3.93507
Sterimol/B4: 8.92571	Sterimol/L: 19.838

Surface and Volume Properties
Accessible surface: 669.563	Positive charged surface: 443.97	Negative charged surface: 225.593	Volume: 340.25
Hydrophobic surface: 594.27	Hydrophilic surface: 75.293

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.