MMsINC Database Search


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MMsINC code: MMs00355246

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O=C(N\C(=C/c1cccnc1)\C(=O)Nc1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C22H19N3O2/c1-16-7-5-11-19(13-16)24-22(27)20(14-17-8-6-12-23-15-17)25-21(26)18-9-3-2-4-10-18/h2-15H,1H3,(H,24,27)(H,25,26)/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.365 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.08249	SlogP: 3.79962	Reactive groups: 0

Topological Properties
Globularity: 0.0833339	Sterimol/B1: 2.24577	Sterimol/B2: 2.5256	Sterimol/B3: 5.26163
Sterimol/B4: 10.6794	Sterimol/L: 15.4032

Surface and Volume Properties
Accessible surface: 626.25	Positive charged surface: 382.39	Negative charged surface: 243.86	Volume: 349.25
Hydrophobic surface: 554.148	Hydrophilic surface: 72.102

Pharmacophoric Properties
Hydrogen bond donors: 2	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.