MMsINC Database Search


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MMsINC code: MMs01958417

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O=C1n2c3c(nc(cc3c3c2cccc3)C(=O)NC(CC)C)-c2c1cccc2

InChI:

InChI=1/C23H19N3O2/c1-3-13(2)24-22(27)18-12-17-14-8-6-7-11-19(14)26-21(17)20(25-18)15-9-4-5-10-16(15)23(26)28/h4-13H,3H2,1-2H3,(H,24,27)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3797 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -6.21746	SlogP: 4.3867	Reactive groups: 0

Topological Properties
Globularity: 0.0476939	Sterimol/B1: 2.04854	Sterimol/B2: 5.56145	Sterimol/B3: 6.22581
Sterimol/B4: 7.21262	Sterimol/L: 16.2565

Surface and Volume Properties
Accessible surface: 614.026	Positive charged surface: 340.433	Negative charged surface: 257.94	Volume: 352.5
Hydrophobic surface: 491.335	Hydrophilic surface: 122.691

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.