MMsINC Database Search


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MMsINC code: MMs01023406

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1)CNC(=O)C=1c2c(n(c3c2cccc3)C)C(=O)N(C=1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1581 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.15726	SlogP: 3.5554	Reactive groups: 0

Topological Properties
Globularity: 0.0489399	Sterimol/B1: 2.0189	Sterimol/B2: 3.85526	Sterimol/B3: 4.48227
Sterimol/B4: 9.96686	Sterimol/L: 17.8064

Surface and Volume Properties
Accessible surface: 650.545	Positive charged surface: 441.415	Negative charged surface: 203.409	Volume: 360.5
Hydrophobic surface: 571.661	Hydrophilic surface: 78.884

Pharmacophoric Properties
Hydrogen bond donors: 1	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.