MMsINC Database Search


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MMsINC code: MMs00243068

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)CC(=O)NCc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C22H19N3O2/c1-25-22(27)19-12-5-4-11-18(19)20(24-25)13-21(26)23-14-16-9-6-8-15-7-2-3-10-17(15)16/h2-12H,13-14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.484 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.78573	SlogP: 3.6024	Reactive groups: 0

Topological Properties
Globularity: 0.0903908	Sterimol/B1: 2.08533	Sterimol/B2: 4.07988	Sterimol/B3: 5.50354
Sterimol/B4: 8.75645	Sterimol/L: 17.2547

Surface and Volume Properties
Accessible surface: 620.192	Positive charged surface: 387.51	Negative charged surface: 223.151	Volume: 345.875
Hydrophobic surface: 531.198	Hydrophilic surface: 88.994

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.