MMsINC Database Search


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MMsINC code: MMs00778300

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

O(CCCCOc1c2ncccc2ccc1)c1ccccc1C(C)C

InChI:

InChI=1/C22H25NO2/c1-17(2)19-11-3-4-12-20(19)24-15-5-6-16-25-21-13-7-9-18-10-8-14-23-22(18)21/h3-4,7-14,17H,5-6,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.379 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -5.46297	SlogP: 5.5962	Reactive groups: 0

Topological Properties
Globularity: 0.017511	Sterimol/B1: 2.37337	Sterimol/B2: 3.18009	Sterimol/B3: 4.87582
Sterimol/B4: 7.32162	Sterimol/L: 19.3704

Surface and Volume Properties
Accessible surface: 665.991	Positive charged surface: 445.84	Negative charged surface: 214.866	Volume: 353.375
Hydrophobic surface: 600.492	Hydrophilic surface: 65.499

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.