MMsINC Database Search


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MMsINC code: MMs03873586

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

o1nc(nc1-c1ccc(cc1)C)CNC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C23H19N3O2/c1-16-7-9-20(10-8-16)23-25-21(26-28-23)15-24-22(27)19-13-11-18(12-14-19)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)=114.33 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -7.99806	SlogP: 4.90842	Reactive groups: 0

Topological Properties
Globularity: 0.0284554	Sterimol/B1: 3.13564	Sterimol/B2: 3.14179	Sterimol/B3: 4.51463
Sterimol/B4: 7.81118	Sterimol/L: 21.5001

Surface and Volume Properties
Accessible surface: 679.802	Positive charged surface: 347.693	Negative charged surface: 320.169	Volume: 360.625
Hydrophobic surface: 573.141	Hydrophilic surface: 106.661

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.