MMsINC Database Search


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MMsINC code: MMs03233597

Type: Neutral
Formula: C₂₁H₁₇N₃O

SMILES:

Oc1ccc(cc1)\C=N\c1nc2c(n1Cc1ccccc1)cccc2

InChI:

InChI=1/C21H17N3O/c25-18-12-10-16(11-13-18)14-22-21-23-19-8-4-5-9-20(19)24(21)15-17-6-2-1-3-7-17/h1-14,25H,15H2/b22-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5864 kcal/mol

Physical Properties
Molecular Weight: 327.387 g/mol	logS: -5.63102	SlogP: 4.8072	Reactive groups: 0

Topological Properties
Globularity: 0.0621628	Sterimol/B1: 2.18179	Sterimol/B2: 2.30092	Sterimol/B3: 4.94582
Sterimol/B4: 9.71222	Sterimol/L: 16.2927

Surface and Volume Properties
Accessible surface: 590.692	Positive charged surface: 336.323	Negative charged surface: 254.369	Volume: 327.125
Hydrophobic surface: 483.241	Hydrophilic surface: 107.451

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.