MMsINC Database Search


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MMsINC code: MMs01016963

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O=C1N(N=C(C=C1)c1ccccc1)C(CC)C(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C22H21N3O3/c1-3-20(22(28)23-18-11-9-16(10-12-18)15(2)26)25-21(27)14-13-19(24-25)17-7-5-4-6-8-17/h4-14,20H,3H2,1-2H3,(H,23,28)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.907 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -5.4554	SlogP: 3.409	Reactive groups: 0

Topological Properties
Globularity: 0.0934247	Sterimol/B1: 2.45919	Sterimol/B2: 2.5593	Sterimol/B3: 6.09059
Sterimol/B4: 9.99989	Sterimol/L: 16.2902

Surface and Volume Properties
Accessible surface: 649.378	Positive charged surface: 353.88	Negative charged surface: 295.498	Volume: 362.25
Hydrophobic surface: 517.544	Hydrophilic surface: 131.834

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.