MMsINC Database Search


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MMsINC code: MMs00638921

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

Oc1ccc(cc1)C(=O)N\N=C\c1cc2c3c(n(c2cc1)CC)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6191 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.534	SlogP: 4.5503	Reactive groups: 0

Topological Properties
Globularity: 0.00772151	Sterimol/B1: 2.05396	Sterimol/B2: 2.43235	Sterimol/B3: 3.44406
Sterimol/B4: 8.30242	Sterimol/L: 20.6449

Surface and Volume Properties
Accessible surface: 640.549	Positive charged surface: 365.474	Negative charged surface: 265.203	Volume: 349.5
Hydrophobic surface: 491.013	Hydrophilic surface: 149.536

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.