MMsINC Database Search


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MMsINC code: MMs03473701

Type: Neutral
Formula: C₂₂H₂₈N₄O₃

SMILES:

O(C(=O)c1ccc(NC(=O)N2CCN(CC2)c2nc(ccc2)C)cc1)CCCC

InChI:

InChI=1/C22H28N4O3/c1-3-4-16-29-21(27)18-8-10-19(11-9-18)24-22(28)26-14-12-25(13-15-26)20-7-5-6-17(2)23-20/h5-11H,3-4,12-16H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.896 kcal/mol

Physical Properties
Molecular Weight: 396.491 g/mol	logS: -3.98523	SlogP: 3.70102	Reactive groups: 0

Topological Properties
Globularity: 0.020287	Sterimol/B1: 2.78288	Sterimol/B2: 3.13892	Sterimol/B3: 4.34178
Sterimol/B4: 7.33128	Sterimol/L: 23.7618

Surface and Volume Properties
Accessible surface: 737.603	Positive charged surface: 524.036	Negative charged surface: 213.567	Volume: 394.625
Hydrophobic surface: 624.856	Hydrophilic surface: 112.747

Pharmacophoric Properties
Hydrogen bond donors: 1	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.