MMsINC Database Search


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MMsINC code: MMs00533839

Type: Neutral
Formula: C₂₀H₂₅NO₃

SMILES:

O(CCCC)c1ccc(cc1)C(=O)NCCOCc1ccccc1

InChI:

InChI=1/C20H25NO3/c1-2-3-14-24-19-11-9-18(10-12-19)20(22)21-13-15-23-16-17-7-5-4-6-8-17/h4-12H,2-3,13-16H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5148 kcal/mol

Physical Properties
Molecular Weight: 327.424 g/mol	logS: -4.53613	SlogP: 4.0785	Reactive groups: 0

Topological Properties
Globularity: 0.0451923	Sterimol/B1: 3.23071	Sterimol/B2: 3.96862	Sterimol/B3: 3.99327
Sterimol/B4: 8.12986	Sterimol/L: 18.2384

Surface and Volume Properties
Accessible surface: 671.807	Positive charged surface: 446.907	Negative charged surface: 224.9	Volume: 340.625
Hydrophobic surface: 592.638	Hydrophilic surface: 79.169

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.