MMsINC Database Search


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MMsINC code: MMs01168791

Type: Neutral
Formula: C₂₀H₂₆N₄O₃

SMILES:

O(CCCN(C(=O)c1ncc(nc1)C)CCC(=O)Nc1ccc(cc1)C)C

InChI:

InChI=1/C20H26N4O3/c1-15-5-7-17(8-6-15)23-19(25)9-11-24(10-4-12-27-3)20(26)18-14-21-16(2)13-22-18/h5-8,13-14H,4,9-12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.918 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -2.07173	SlogP: 2.60094	Reactive groups: 0

Topological Properties
Globularity: 0.0505972	Sterimol/B1: 2.64171	Sterimol/B2: 3.01475	Sterimol/B3: 4.23148
Sterimol/B4: 10.8269	Sterimol/L: 18.6499

Surface and Volume Properties
Accessible surface: 696.889	Positive charged surface: 511.666	Negative charged surface: 185.222	Volume: 368.875
Hydrophobic surface: 605.007	Hydrophilic surface: 91.882

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.