MMsINC Database Search


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MMsINC code: MMs02799332

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ncc(NC(=O)Cc2ccccc2)c(c1)C

InChI:

InChI=1/C22H21N3O3/c1-15-12-20(25-22(27)17-8-10-18(28-2)11-9-17)23-14-19(15)24-21(26)13-16-6-4-3-5-7-16/h3-12,14H,13H2,1-2H3,(H,24,26)(H,23,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.266 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.6503	SlogP: 3.83209	Reactive groups: 0

Topological Properties
Globularity: 0.0221985	Sterimol/B1: 2.05029	Sterimol/B2: 3.68748	Sterimol/B3: 3.86509
Sterimol/B4: 8.89504	Sterimol/L: 21.3126

Surface and Volume Properties
Accessible surface: 680.919	Positive charged surface: 444.67	Negative charged surface: 236.249	Volume: 363.25
Hydrophobic surface: 584.713	Hydrophilic surface: 96.206

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.