MMsINC Database Search


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MMsINC code: MMs00230695

Type: Neutral
Formula: C₂₃H₂₁N₃O₃

SMILES:

O(C)c1ccc(NC(=O)/C(/NC(=O)c2ccc(cc2)C)=C/c2cccnc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.247 kcal/mol

Physical Properties
Molecular Weight: 387.439 g/mol	logS: -5.13287	SlogP: 3.80822	Reactive groups: 0

Topological Properties
Globularity: 0.0433327	Sterimol/B1: 3.47678	Sterimol/B2: 3.62126	Sterimol/B3: 5.84204
Sterimol/B4: 8.00352	Sterimol/L: 16.6212

Surface and Volume Properties
Accessible surface: 673.12	Positive charged surface: 448.529	Negative charged surface: 224.591	Volume: 378
Hydrophobic surface: 597.524	Hydrophilic surface: 75.596

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.