MMsINC Database Search


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MMsINC code: MMs00161842

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C)c1c(cccc1OC)C(=O)N1CCN(CC1)C(=O)c1ccccc1

InChI:

InChI=1/C20H22N2O4/c1-25-17-10-6-9-16(18(17)26-2)20(24)22-13-11-21(12-14-22)19(23)15-7-4-3-5-8-15/h3-10H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.166 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -3.5091	SlogP: 2.302	Reactive groups: 0

Topological Properties
Globularity: 0.120698	Sterimol/B1: 3.2843	Sterimol/B2: 3.43655	Sterimol/B3: 4.89463
Sterimol/B4: 6.95866	Sterimol/L: 16.4775

Surface and Volume Properties
Accessible surface: 598.94	Positive charged surface: 418.59	Negative charged surface: 180.35	Volume: 341.375
Hydrophobic surface: 525.495	Hydrophilic surface: 73.445

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.