MMsINC Database Search


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MMsINC code: MMs00852475

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1)CC(=O)NCCn1c2c(cc1C)cccc2

InChI:

InChI=1/C20H22N2O2/c1-15-13-17-5-3-4-6-19(17)22(15)12-11-21-20(23)14-16-7-9-18(24-2)10-8-16/h3-10,13H,11-12,14H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4028 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.9345	SlogP: 3.58359	Reactive groups: 0

Topological Properties
Globularity: 0.0662974	Sterimol/B1: 2.22595	Sterimol/B2: 3.72461	Sterimol/B3: 4.12449
Sterimol/B4: 8.34369	Sterimol/L: 18.707

Surface and Volume Properties
Accessible surface: 621.957	Positive charged surface: 404.788	Negative charged surface: 211.605	Volume: 328.5
Hydrophobic surface: 563.227	Hydrophilic surface: 58.73

Pharmacophoric Properties
Hydrogen bond donors: 1	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.