MMsINC Database Search


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MMsINC code: MMs03210113

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

O(CCCOc1ncccc1)c1ccc(cc1)CC(C)(C)C

InChI:

InChI=1/C19H25NO2/c1-19(2,3)15-16-8-10-17(11-9-16)21-13-6-14-22-18-7-4-5-12-20-18/h4-5,7-12H,6,13-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1163 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -5.06967	SlogP: 4.51807	Reactive groups: 0

Topological Properties
Globularity: 0.0252285	Sterimol/B1: 2.76297	Sterimol/B2: 2.81716	Sterimol/B3: 4.09542
Sterimol/B4: 6.36519	Sterimol/L: 20.0928

Surface and Volume Properties
Accessible surface: 613.531	Positive charged surface: 425.796	Negative charged surface: 187.735	Volume: 321.75
Hydrophobic surface: 534.049	Hydrophilic surface: 79.482

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.