MMsINC Database Search


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MMsINC code: MMs01521385

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O(CC(=O)Nc1ccccc1Cc1ccccc1)c1ncnc2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.599 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -6.29542	SlogP: 4.23807	Reactive groups: 0

Topological Properties
Globularity: 0.0858843	Sterimol/B1: 2.23241	Sterimol/B2: 2.26158	Sterimol/B3: 6.00596
Sterimol/B4: 9.27791	Sterimol/L: 16.8899

Surface and Volume Properties
Accessible surface: 640.5	Positive charged surface: 377.419	Negative charged surface: 257.912	Volume: 358.375
Hydrophobic surface: 537.93	Hydrophilic surface: 102.57

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.