MMsINC Database Search


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MMsINC code: MMs00085554

Type: Neutral
Formula: C₂₁H₂₁NO₂

SMILES:

O(CC)c1ccc(cc1)-c1nc(ccc1)-c1ccc(OCC)cc1

InChI:

InChI=1/C21H21NO2/c1-3-23-18-12-8-16(9-13-18)20-6-5-7-21(22-20)17-10-14-19(15-11-17)24-4-2/h5-15H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5071 kcal/mol

Physical Properties
Molecular Weight: 319.404 g/mol	logS: -5.67228	SlogP: 5.213	Reactive groups: 0

Topological Properties
Globularity: 0.00495347	Sterimol/B1: 2.33716	Sterimol/B2: 2.37427	Sterimol/B3: 2.37625
Sterimol/B4: 7.76139	Sterimol/L: 21.562

Surface and Volume Properties
Accessible surface: 621.188	Positive charged surface: 372.308	Negative charged surface: 237.219	Volume: 328.25
Hydrophobic surface: 540.688	Hydrophilic surface: 80.5

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.