MMsINC Database Search


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MMsINC code: MMs00651837

Type: Neutral
Formula: C₂₃H₁₉N₃O₃

SMILES:

o1c(nnc1-c1ccccc1)-c1ccc(NC(=O)Cc2ccc(OC)cc2)cc1

InChI:

InChI=1/C23H19N3O3/c1-28-20-13-7-16(8-14-20)15-21(27)24-19-11-9-18(10-12-19)23-26-25-22(29-23)17-5-3-2-4-6-17/h2-14H,15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.986 kcal/mol

Physical Properties
Molecular Weight: 385.423 g/mol	logS: -8.11941	SlogP: 4.59337	Reactive groups: 0

Topological Properties
Globularity: 0.0308007	Sterimol/B1: 2.22036	Sterimol/B2: 2.41642	Sterimol/B3: 5.23649
Sterimol/B4: 8.67715	Sterimol/L: 21.3754

Surface and Volume Properties
Accessible surface: 690.512	Positive charged surface: 415.436	Negative charged surface: 275.076	Volume: 368.875
Hydrophobic surface: 579.353	Hydrophilic surface: 111.159

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.