MMsINC Database Search


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MMsINC code: MMs00748050

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(CCCOc1c2ncccc2ccc1)c1cc(ccc1)C(C)C

InChI:

InChI=1/C21H23NO2/c1-16(2)18-8-3-10-19(15-18)23-13-6-14-24-20-11-4-7-17-9-5-12-22-21(17)20/h3-5,7-12,15-16H,6,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8574 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -5.57465	SlogP: 5.2061	Reactive groups: 0

Topological Properties
Globularity: 0.0160756	Sterimol/B1: 2.374	Sterimol/B2: 4.42277	Sterimol/B3: 4.87521
Sterimol/B4: 5.49546	Sterimol/L: 20.1805

Surface and Volume Properties
Accessible surface: 641.43	Positive charged surface: 424.743	Negative charged surface: 211.401	Volume: 337.75
Hydrophobic surface: 568.969	Hydrophilic surface: 72.461

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.