MMsINC Database Search


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MMsINC code: MMs03240553

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(CC)c1ccc(NC(=O)/C(/NC(=O)c2ccccc2)=C\c2cccnc2)cc1

InChI:

InChI=1/C23H21N3O3/c1-2-29-20-12-10-19(11-13-20)25-23(28)21(15-17-7-6-14-24-16-17)26-22(27)18-8-4-3-5-9-18/h3-16H,2H2,1H3,(H,25,28)(H,26,27)/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.009 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -4.98616	SlogP: 3.8899	Reactive groups: 0

Topological Properties
Globularity: 0.0176472	Sterimol/B1: 2.76456	Sterimol/B2: 3.17185	Sterimol/B3: 5.38716
Sterimol/B4: 7.49386	Sterimol/L: 18.4709

Surface and Volume Properties
Accessible surface: 678.402	Positive charged surface: 420.213	Negative charged surface: 258.19	Volume: 375.75
Hydrophobic surface: 569.482	Hydrophilic surface: 108.92

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.