MMsINC Database Search


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MMsINC code: MMs01378377

Type: Neutral
Formula: C₂₁H₂₂N₄O₄

SMILES:

O(C)c1ccccc1NC(=O)CN(C(=O)CN1C=Nc2c(cccc2)C1=O)CC

InChI:

InChI=1/C21H22N4O4/c1-3-24(12-19(26)23-17-10-6-7-11-18(17)29-2)20(27)13-25-14-22-16-9-5-4-8-15(16)21(25)28/h4-11,14H,3,12-13H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.378 kcal/mol

Physical Properties
Molecular Weight: 394.431 g/mol	logS: -4.42234	SlogP: 2.298	Reactive groups: 0

Topological Properties
Globularity: 0.0628318	Sterimol/B1: 2.25516	Sterimol/B2: 2.90643	Sterimol/B3: 4.39473
Sterimol/B4: 9.0536	Sterimol/L: 18.9621

Surface and Volume Properties
Accessible surface: 676.236	Positive charged surface: 450.505	Negative charged surface: 225.73	Volume: 371.5
Hydrophobic surface: 523.383	Hydrophilic surface: 152.853

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.