MMsINC Database Search


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MMsINC code: MMs02381027

Type: Neutral
Formula: C₂₀H₁₇N₃O

SMILES:

OCc1cc(Nc2c3c(nc4c2cccc4)cccc3)cc(N)c1

InChI:

InChI=1/C20H17N3O/c21-14-9-13(12-24)10-15(11-14)22-20-16-5-1-3-7-18(16)23-19-8-4-2-6-17(19)20/h1-11,24H,12,21H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.477 kcal/mol

Physical Properties
Molecular Weight: 315.376 g/mol	logS: -4.93232	SlogP: 4.4725	Reactive groups: 0

Topological Properties
Globularity: 0.178839	Sterimol/B1: 2.43376	Sterimol/B2: 3.03211	Sterimol/B3: 5.6394
Sterimol/B4: 9.63483	Sterimol/L: 14.0253

Surface and Volume Properties
Accessible surface: 565.889	Positive charged surface: 353.44	Negative charged surface: 206.724	Volume: 309
Hydrophobic surface: 401.672	Hydrophilic surface: 164.217

Pharmacophoric Properties
Hydrogen bond donors: 3	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.