MMsINC Database Search


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MMsINC code: MMs03473702

Type: Neutral
Formula: C₂₀H₂₈N₂O₅

SMILES:

O(C(=O)c1ccccc1NC(=O)N1CCC(CC1)C(OCC)=O)CCCC

InChI:

InChI=1/C20H28N2O5/c1-3-5-14-27-19(24)16-8-6-7-9-17(16)21-20(25)22-12-10-15(11-13-22)18(23)26-4-2/h6-9,15H,3-5,10-14H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.098 kcal/mol

Physical Properties
Molecular Weight: 376.453 g/mol	logS: -3.79237	SlogP: 3.4505	Reactive groups: 0

Topological Properties
Globularity: 0.0483484	Sterimol/B1: 2.53151	Sterimol/B2: 3.60676	Sterimol/B3: 4.09227
Sterimol/B4: 10.398	Sterimol/L: 19.3016

Surface and Volume Properties
Accessible surface: 702.751	Positive charged surface: 515.385	Negative charged surface: 187.366	Volume: 370
Hydrophobic surface: 570.135	Hydrophilic surface: 132.616

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: no related molecules available.