MMsINC Database Search


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MMsINC code: MMs00608415

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2)CCc1ccccc1

InChI:

InChI=1/C22H19N3O/c26-22(14-9-17-6-2-1-3-7-17)23-19-12-10-18(11-13-19)20-16-25-15-5-4-8-21(25)24-20/h1-8,10-13,15-16H,9,14H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3296 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -4.92428	SlogP: 4.61887	Reactive groups: 0

Topological Properties
Globularity: 0.0160005	Sterimol/B1: 3.09475	Sterimol/B2: 3.51494	Sterimol/B3: 4.01119
Sterimol/B4: 4.59254	Sterimol/L: 22.4023

Surface and Volume Properties
Accessible surface: 641.536	Positive charged surface: 365.387	Negative charged surface: 276.149	Volume: 341.5
Hydrophobic surface: 571.866	Hydrophilic surface: 69.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.