MMsINC Database Search


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MMsINC code: MMs00205957

Type: Neutral
Formula: C₂₂H₂₂N₄O₄

SMILES:

O(CC)c1cc(NC(=O)c2nccnc2)c(OCC)cc1NC(=O)c1ccccc1

InChI:

InChI=1/C22H22N4O4/c1-3-29-19-13-17(26-22(28)18-14-23-10-11-24-18)20(30-4-2)12-16(19)25-21(27)15-8-6-5-7-9-15/h5-14H,3-4H2,1-2H3,(H,25,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.506 kcal/mol

Physical Properties
Molecular Weight: 406.442 g/mol	logS: -3.71668	SlogP: 3.7786	Reactive groups: 0

Topological Properties
Globularity: 0.0233359	Sterimol/B1: 2.32177	Sterimol/B2: 2.59785	Sterimol/B3: 3.25613
Sterimol/B4: 12.2034	Sterimol/L: 20.5744

Surface and Volume Properties
Accessible surface: 717.06	Positive charged surface: 510.796	Negative charged surface: 206.263	Volume: 384.75
Hydrophobic surface: 566.89	Hydrophilic surface: 150.17

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.