MMsINC Database Search


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MMsINC code: MMs00622355

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O=C(Nc1n2c(nc1-c1ccccc1)C=C(C=C2)C)c1ccc(cc1)C

InChI:

InChI=1/C22H19N3O/c1-15-8-10-18(11-9-15)22(26)24-21-20(17-6-4-3-5-7-17)23-19-14-16(2)12-13-25(19)21/h3-14H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.462 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -6.09647	SlogP: 4.99842	Reactive groups: 0

Topological Properties
Globularity: 0.0307864	Sterimol/B1: 2.4137	Sterimol/B2: 3.30585	Sterimol/B3: 4.63491
Sterimol/B4: 9.23988	Sterimol/L: 16.0118

Surface and Volume Properties
Accessible surface: 617.995	Positive charged surface: 341.991	Negative charged surface: 276.004	Volume: 338.75
Hydrophobic surface: 583.427	Hydrophilic surface: 34.568

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.