MMsINC Database Search


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MMsINC code: MMs00639234

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O(CC)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ncccc1

InChI:

InChI=1/C23H19N3O2/c1-2-28-17-9-7-8-16(14-17)21-15-19(18-10-3-4-11-20(18)25-21)23(27)26-22-12-5-6-13-24-22/h3-15H,2H2,1H3,(H,24,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.855 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -5.7693	SlogP: 4.9478	Reactive groups: 0

Topological Properties
Globularity: 0.00350859	Sterimol/B1: 2.40065	Sterimol/B2: 2.45331	Sterimol/B3: 5.33969
Sterimol/B4: 8.04497	Sterimol/L: 19.883

Surface and Volume Properties
Accessible surface: 655.592	Positive charged surface: 393.701	Negative charged surface: 250.521	Volume: 356.25
Hydrophobic surface: 560.734	Hydrophilic surface: 94.858

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.