MMsINC Database Search


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MMsINC code: MMs00227131

Type: Neutral
Formula: C₂₃H₁₉N₃O₂

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1C(=O)Nc1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H19N3O2/c1-28-20-14-12-17(13-15-20)22-21(23(27)24-18-8-4-2-5-9-18)16-26(25-22)19-10-6-3-7-11-19/h2-16H,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.261 kcal/mol

Physical Properties
Molecular Weight: 369.424 g/mol	logS: -5.95434	SlogP: 4.8002	Reactive groups: 0

Topological Properties
Globularity: 0.0310209	Sterimol/B1: 2.2783	Sterimol/B2: 2.53937	Sterimol/B3: 3.64501
Sterimol/B4: 12.0489	Sterimol/L: 16.3927

Surface and Volume Properties
Accessible surface: 649.618	Positive charged surface: 373.94	Negative charged surface: 275.678	Volume: 362
Hydrophobic surface: 587.891	Hydrophilic surface: 61.727

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.