MMsINC Database Search


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MMsINC code: MMs00364675

Type: Neutral
Formula: C₂₂H₂₄N₄O₄

SMILES:

O(C)c1ccc(cc1)C(=O)N\N=C\1/c2c(N(CC(=O)N(CC)CC)C/1=O)cccc2

InChI:

InChI=1/C22H24N4O4/c1-4-25(5-2)19(27)14-26-18-9-7-6-8-17(18)20(22(26)29)23-24-21(28)15-10-12-16(30-3)13-11-15/h6-13H,4-5,14H2,1-3H3,(H,24,28)/b23-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.858 kcal/mol

Physical Properties
Molecular Weight: 408.458 g/mol	logS: -4.85327	SlogP: 2.0443	Reactive groups: 0

Topological Properties
Globularity: 0.0517555	Sterimol/B1: 2.41247	Sterimol/B2: 3.92364	Sterimol/B3: 5.83511
Sterimol/B4: 9.40545	Sterimol/L: 17.6601

Surface and Volume Properties
Accessible surface: 708.249	Positive charged surface: 448.391	Negative charged surface: 259.859	Volume: 394.25
Hydrophobic surface: 534.248	Hydrophilic surface: 174.001

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.