MMsINC Database Search


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MMsINC code: MMs00321939

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

O(C(=O)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)c(ccc2)C)C

InChI:

InChI=1/C23H19N3O3/c1-14-4-3-5-19-20(14)26-21(25-19)15-10-12-18(13-11-15)24-22(27)16-6-8-17(9-7-16)23(28)29-2/h3-13H,1-2H3,(H,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.073 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -7.00243	SlogP: 4.57722	Reactive groups: 0

Topological Properties
Globularity: 0.0079183	Sterimol/B1: 2.02844	Sterimol/B2: 2.14911	Sterimol/B3: 3.44558
Sterimol/B4: 6.76299	Sterimol/L: 23.0789

Surface and Volume Properties
Accessible surface: 680.255	Positive charged surface: 411.396	Negative charged surface: 268.859	Volume: 368.625
Hydrophobic surface: 574.413	Hydrophilic surface: 105.842

Pharmacophoric Properties
Hydrogen bond donors: 3	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.