MMsINC Database Search


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MMsINC code: MMs01144580

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

o1c2cc(n(c2cc1)CCCOc1ccccc1)C(=O)N1CCCC1

InChI:

InChI=1/C20H22N2O3/c23-20(21-10-4-5-11-21)18-15-19-17(9-14-25-19)22(18)12-6-13-24-16-7-2-1-3-8-16/h1-3,7-9,14-15H,4-6,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7802 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.92817	SlogP: 4.2058	Reactive groups: 0

Topological Properties
Globularity: 0.0500615	Sterimol/B1: 3.52901	Sterimol/B2: 3.96808	Sterimol/B3: 4.15381
Sterimol/B4: 8.8231	Sterimol/L: 17.947

Surface and Volume Properties
Accessible surface: 622.737	Positive charged surface: 402.065	Negative charged surface: 220.672	Volume: 332.625
Hydrophobic surface: 575.077	Hydrophilic surface: 47.66

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.