MMsINC Database Search


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MMsINC code: MMs01041284

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

O1c2c(ccc3OCN(Cc23)CCCC)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C21H21NO3/c1-2-3-11-22-13-18-19(24-14-22)10-9-16-17(12-20(23)25-21(16)18)15-7-5-4-6-8-15/h4-10,12H,2-3,11,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8941 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -5.36886	SlogP: 4.07299	Reactive groups: 0

Topological Properties
Globularity: 0.0329888	Sterimol/B1: 2.86367	Sterimol/B2: 3.91807	Sterimol/B3: 4.01101
Sterimol/B4: 6.37646	Sterimol/L: 19.6214

Surface and Volume Properties
Accessible surface: 600.815	Positive charged surface: 395.252	Negative charged surface: 205.563	Volume: 331
Hydrophobic surface: 487.681	Hydrophilic surface: 113.134

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.