MMsINC Database Search


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MMsINC code: MMs02828391

Type: Neutral
Formula: C₂₃H₁₇N₃O₂

SMILES:

O=C1N(C)C(=O)c2c1c1c3c(n(c1c1n(c4c(c12)cccc4)C)C)cccc3

InChI:

InChI=1/C23H17N3O2/c1-24-14-10-6-4-8-12(14)16-18-19(23(28)26(3)22(18)27)17-13-9-5-7-11-15(13)25(2)21(17)20(16)24/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1454 kcal/mol

Physical Properties
Molecular Weight: 367.408 g/mol	logS: -5.99591	SlogP: 4.9206	Reactive groups: 0

Topological Properties
Globularity: 0.0099347	Sterimol/B1: 1.969	Sterimol/B2: 2.50856	Sterimol/B3: 2.54787
Sterimol/B4: 10.5111	Sterimol/L: 15.6011

Surface and Volume Properties
Accessible surface: 571.744	Positive charged surface: 345.693	Negative charged surface: 201.918	Volume: 347.375
Hydrophobic surface: 510.44	Hydrophilic surface: 61.304

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.