MMsINC Database Search


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MMsINC code: MMs00796310

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

o1nc(nc1CNC(=O)C(c1ccccc1)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H19N3O2/c27-23(21(17-10-4-1-5-11-17)18-12-6-2-7-13-18)24-16-20-25-22(26-28-20)19-14-8-3-9-15-19/h1-15,21H,16H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.427 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -6.80169	SlogP: 4.4513	Reactive groups: 0

Topological Properties
Globularity: 0.0760373	Sterimol/B1: 3.78261	Sterimol/B2: 4.39837	Sterimol/B3: 5.42803
Sterimol/B4: 5.45551	Sterimol/L: 19.1607

Surface and Volume Properties
Accessible surface: 664.902	Positive charged surface: 363.581	Negative charged surface: 301.322	Volume: 360.125
Hydrophobic surface: 575.754	Hydrophilic surface: 89.148

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.