MMsINC Database Search


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MMsINC code: MMs00254219

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(C(=O)c1cc(ccc1)CNC(=O)CN1CCc2c(C1)cccc2)C

InChI:

InChI=1/C20H22N2O3/c1-25-20(24)17-8-4-5-15(11-17)12-21-19(23)14-22-10-9-16-6-2-3-7-18(16)13-22/h2-8,11H,9-10,12-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5613 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.7624	SlogP: 2.68047	Reactive groups: 0

Topological Properties
Globularity: 0.0329544	Sterimol/B1: 2.45572	Sterimol/B2: 2.75337	Sterimol/B3: 4.04336
Sterimol/B4: 6.28301	Sterimol/L: 20.8786

Surface and Volume Properties
Accessible surface: 639.619	Positive charged surface: 439.012	Negative charged surface: 200.607	Volume: 334.25
Hydrophobic surface: 547.514	Hydrophilic surface: 92.105

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00254220
ASINEX-ZINC01426053