MMsINC Database Search


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MMsINC code: MMs02947132

Type: Neutral
Formula: C₂₃H₁₉N₃O

SMILES:

O=C(Nc1ncccc1)c1cc(nc2c1cccc2)-c1cc(ccc1C)C

InChI:

InChI=1/C23H19N3O/c1-15-10-11-16(2)18(13-15)21-14-19(17-7-3-4-8-20(17)25-21)23(27)26-22-9-5-6-12-24-22/h3-14H,1-2H3,(H,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.121 kcal/mol

Physical Properties
Molecular Weight: 353.425 g/mol	logS: -6.33955	SlogP: 5.16594	Reactive groups: 0

Topological Properties
Globularity: 0.0688764	Sterimol/B1: 2.30202	Sterimol/B2: 2.43473	Sterimol/B3: 5.79068
Sterimol/B4: 11.2373	Sterimol/L: 16.0148

Surface and Volume Properties
Accessible surface: 631.782	Positive charged surface: 374.666	Negative charged surface: 247.549	Volume: 351.625
Hydrophobic surface: 572.776	Hydrophilic surface: 59.006

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.