MMsINC Database Search


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MMsINC code: MMs00332344

Type: Neutral
Formula: C₂₂H₂₇N₃O₃

SMILES:

O(CC)c1ccc(NC(=O)C2CCN(CC2)C(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C22H27N3O3/c1-2-28-20-10-8-19(9-11-20)24-21(26)18-12-14-25(15-13-18)22(27)23-16-17-6-4-3-5-7-17/h3-11,18H,2,12-16H2,1H3,(H,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.107 kcal/mol

Physical Properties
Molecular Weight: 381.476 g/mol	logS: -3.94912	SlogP: 3.912	Reactive groups: 0

Topological Properties
Globularity: 0.0294688	Sterimol/B1: 3.09258	Sterimol/B2: 3.85402	Sterimol/B3: 4.08696
Sterimol/B4: 6.98737	Sterimol/L: 21.6192

Surface and Volume Properties
Accessible surface: 708.152	Positive charged surface: 479.443	Negative charged surface: 228.709	Volume: 380.625
Hydrophobic surface: 601.053	Hydrophilic surface: 107.099

Pharmacophoric Properties
Hydrogen bond donors: 2	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.