MMsINC Database Search


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MMsINC code: MMs01320198

Type: Neutral
Formula: C₂₀H₂₈N₂O₃

SMILES:

O(C(=O)C1CCCCC1)CC(=O)Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C20H28N2O3/c23-19(15-25-20(24)16-7-3-1-4-8-16)21-17-9-11-18(12-10-17)22-13-5-2-6-14-22/h9-12,16H,1-8,13-15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.318 kcal/mol

Physical Properties
Molecular Weight: 344.455 g/mol	logS: -4.53122	SlogP: 3.7389	Reactive groups: 0

Topological Properties
Globularity: 0.0301976	Sterimol/B1: 2.6902	Sterimol/B2: 3.95365	Sterimol/B3: 4.15013
Sterimol/B4: 4.46089	Sterimol/L: 21.0791

Surface and Volume Properties
Accessible surface: 652.975	Positive charged surface: 487.53	Negative charged surface: 165.445	Volume: 345.75
Hydrophobic surface: 561.048	Hydrophilic surface: 91.927

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.