MMsINC Database Search


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MMsINC code: MMs00990465

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

o1c2cccnc2nc1-c1cccc(NC(=O)c2ccc(OC(C)C)cc2)c1C

InChI:

InChI=1/C23H21N3O3/c1-14(2)28-17-11-9-16(10-12-17)22(27)25-19-7-4-6-18(15(19)3)23-26-21-20(29-23)8-5-13-24-21/h4-14H,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.077 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -7.98729	SlogP: 5.23772	Reactive groups: 0

Topological Properties
Globularity: 0.0187945	Sterimol/B1: 2.73397	Sterimol/B2: 3.54395	Sterimol/B3: 3.67685
Sterimol/B4: 6.84483	Sterimol/L: 21.6009

Surface and Volume Properties
Accessible surface: 676.843	Positive charged surface: 412.613	Negative charged surface: 264.23	Volume: 371.875
Hydrophobic surface: 540.924	Hydrophilic surface: 135.919

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.