MMsINC Database Search


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MMsINC code: MMs02735008

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

O(C)c1cc(NC(=O)N2CCC(N3c4c(NC3=O)cccc4)CC2)ccc1

InChI:

InChI=1/C20H22N4O3/c1-27-16-6-4-5-14(13-16)21-19(25)23-11-9-15(10-12-23)24-18-8-3-2-7-17(18)22-20(24)26/h2-8,13,15H,9-12H2,1H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5198 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -3.83498	SlogP: 3.7436	Reactive groups: 0

Topological Properties
Globularity: 0.0521429	Sterimol/B1: 2.40245	Sterimol/B2: 3.97622	Sterimol/B3: 4.33333
Sterimol/B4: 5.62881	Sterimol/L: 20.538

Surface and Volume Properties
Accessible surface: 626.686	Positive charged surface: 428.162	Negative charged surface: 198.524	Volume: 345
Hydrophobic surface: 516.184	Hydrophilic surface: 110.502

Pharmacophoric Properties
Hydrogen bond donors: 2	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.