MMsINC Database Search


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MMsINC code: MMs01018185

Type: Neutral
Formula: C₂₂H₂₅N₃O₃

SMILES:

O(CC)c1ccc(cc1)CNC(=O)CCCC(=O)n1ncc2cc(ccc12)C

InChI:

InChI=1/C22H25N3O3/c1-3-28-19-10-8-17(9-11-19)14-23-21(26)5-4-6-22(27)25-20-12-7-16(2)13-18(20)15-24-25/h7-13,15H,3-6,14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9754 kcal/mol

Physical Properties
Molecular Weight: 379.46 g/mol	logS: -4.70651	SlogP: 4.13672	Reactive groups: 0

Topological Properties
Globularity: 0.0164685	Sterimol/B1: 3.20321	Sterimol/B2: 3.48993	Sterimol/B3: 4.2308
Sterimol/B4: 5.56897	Sterimol/L: 25.0511

Surface and Volume Properties
Accessible surface: 722.566	Positive charged surface: 484.878	Negative charged surface: 232.469	Volume: 375.125
Hydrophobic surface: 596.735	Hydrophilic surface: 125.831

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.