MMsINC Database Search


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MMsINC code: MMs00833784

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

Oc1ccccc1-c1nc(NCCc2ccccc2)c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2929 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -6.39522	SlogP: 4.65697	Reactive groups: 0

Topological Properties
Globularity: 0.0440904	Sterimol/B1: 3.61698	Sterimol/B2: 3.62476	Sterimol/B3: 6.21173
Sterimol/B4: 7.98145	Sterimol/L: 15.366

Surface and Volume Properties
Accessible surface: 632.12	Positive charged surface: 361.33	Negative charged surface: 258.88	Volume: 340.5
Hydrophobic surface: 550.746	Hydrophilic surface: 81.374

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.