MMsINC Database Search


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MMsINC code: MMs01653992

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O(C)c1ccc(cc1)C\C(=N\NC(=O)c1cccnc1)\c1ccc(OC)cc1

InChI:

InChI=1/C22H21N3O3/c1-27-19-9-5-16(6-10-19)14-21(17-7-11-20(28-2)12-8-17)24-25-22(26)18-4-3-13-23-15-18/h3-13,15H,14H2,1-2H3,(H,25,26)/b24-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.729 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.50894	SlogP: 3.47557	Reactive groups: 0

Topological Properties
Globularity: 0.0726057	Sterimol/B1: 2.48302	Sterimol/B2: 2.58253	Sterimol/B3: 4.78068
Sterimol/B4: 10.1459	Sterimol/L: 18.5535

Surface and Volume Properties
Accessible surface: 649.502	Positive charged surface: 433.54	Negative charged surface: 215.963	Volume: 364.125
Hydrophobic surface: 559.017	Hydrophilic surface: 90.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.