MMsINC Database Search


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MMsINC code: MMs01741834

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

Oc1ccccc1\C=N\c1cc2nc(n(c2cc1)Cc1ccccc1)C

InChI:

InChI=1/C22H19N3O/c1-16-24-20-13-19(23-14-18-9-5-6-10-22(18)26)11-12-21(20)25(16)15-17-7-3-2-4-8-17/h2-14,26H,15H2,1H3/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0668 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -5.02157	SlogP: 5.11562	Reactive groups: 0

Topological Properties
Globularity: 0.0619701	Sterimol/B1: 2.55197	Sterimol/B2: 3.57343	Sterimol/B3: 3.99261
Sterimol/B4: 8.2459	Sterimol/L: 18.6847

Surface and Volume Properties
Accessible surface: 615.805	Positive charged surface: 359.653	Negative charged surface: 256.152	Volume: 343.75
Hydrophobic surface: 528.047	Hydrophilic surface: 87.758

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.