MMsINC Database Search


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MMsINC code: MMs02755380

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(CC)c1ccccc1C(=O)Nc1cc(ccc1)C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C22H21N3O3/c1-3-28-19-10-5-4-9-18(19)22(27)24-17-8-6-7-16(14-17)21(26)25-20-13-15(2)11-12-23-20/h4-14H,3H2,1-2H3,(H,24,27)(H,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.697 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -5.22949	SlogP: 4.29332	Reactive groups: 0

Topological Properties
Globularity: 0.0236213	Sterimol/B1: 2.45361	Sterimol/B2: 2.47026	Sterimol/B3: 4.17404
Sterimol/B4: 10.2509	Sterimol/L: 19.6886

Surface and Volume Properties
Accessible surface: 681.902	Positive charged surface: 433.407	Negative charged surface: 248.495	Volume: 363.75
Hydrophobic surface: 570.119	Hydrophilic surface: 111.783

Pharmacophoric Properties
Hydrogen bond donors: 2	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.