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MMsINC code: MMs03220237

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

OC(=O)c1ccccc1N\N=C\c1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C22H19N3O2/c1-2-25-20-10-6-4-7-16(20)18-13-15(11-12-21(18)25)14-23-24-19-9-5-3-8-17(19)22(26)27/h3-14,24H,2H2,1H3,(H,26,27)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0158 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.33411	SlogP: 5.225	Reactive groups: 0

Topological Properties
Globularity: 0.0101047	Sterimol/B1: 2.02436	Sterimol/B2: 2.47947	Sterimol/B3: 3.47094
Sterimol/B4: 8.18665	Sterimol/L: 18.6693

Surface and Volume Properties
Accessible surface: 640.28	Positive charged surface: 362.844	Negative charged surface: 265.497	Volume: 349
Hydrophobic surface: 497.388	Hydrophilic surface: 142.892

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03220238
PUBCHEM-ZINC05173238