MMsINC Database Search


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MMsINC code: MMs00746342

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O(CCCOc1ccc(cc1)C(C)C)c1c2ncccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8398 kcal/mol

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

Topological Properties
Globularity: 0.0162366	Sterimol/B1: 2.37318	Sterimol/B2: 4.17541	Sterimol/B3: 4.87604
Sterimol/B4: 5.5286	Sterimol/L: 20.3868

Surface and Volume Properties
Accessible surface: 638.613	Positive charged surface: 424.966	Negative charged surface: 208.083	Volume: 335.5
Hydrophobic surface: 569.393	Hydrophilic surface: 69.22

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.