MMsINC Database Search


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MMsINC code: MMs00745644

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(CCCCOc1c2ncccc2ccc1)c1ccc(cc1C)C

InChI:

InChI=1/C21H23NO2/c1-16-10-11-19(17(2)15-16)23-13-3-4-14-24-20-9-5-7-18-8-6-12-22-21(18)20/h5-12,15H,3-4,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0091 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -4.90645	SlogP: 5.08964	Reactive groups: 0

Topological Properties
Globularity: 0.0068092	Sterimol/B1: 2.5063	Sterimol/B2: 2.51214	Sterimol/B3: 3.60997
Sterimol/B4: 6.37264	Sterimol/L: 20.6226

Surface and Volume Properties
Accessible surface: 644.889	Positive charged surface: 431.417	Negative charged surface: 208.161	Volume: 337.375
Hydrophobic surface: 619.63	Hydrophilic surface: 25.259

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.