MMsINC Database Search


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MMsINC code: MMs00386380

Type: Neutral
Formula: C₂₂H₂₄N₄O₂

SMILES:

O(C)c1ccccc1-c1nnc(Nc2cc(ccc2)C(=O)N(CC)CC)cc1

InChI:

InChI=1/C22H24N4O2/c1-4-26(5-2)22(27)16-9-8-10-17(15-16)23-21-14-13-19(24-25-21)18-11-6-7-12-20(18)28-3/h6-15H,4-5H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.434 kcal/mol

Physical Properties
Molecular Weight: 376.46 g/mol	logS: -5.19126	SlogP: 4.3778	Reactive groups: 0

Topological Properties
Globularity: 0.0223876	Sterimol/B1: 3.35617	Sterimol/B2: 3.39257	Sterimol/B3: 4.49962
Sterimol/B4: 5.44104	Sterimol/L: 20.5814

Surface and Volume Properties
Accessible surface: 664.185	Positive charged surface: 426.404	Negative charged surface: 232.374	Volume: 373.625
Hydrophobic surface: 549.338	Hydrophilic surface: 114.847

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.