MMsINC Database Search


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MMsINC code: MMs01888537

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

O=C(N\N=C(\C)/c1ccccc1)c1[nH]nc(c1)-c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H18N4O/c1-15(16-7-3-2-4-8-16)23-26-22(27)21-14-20(24-25-21)19-12-11-17-9-5-6-10-18(17)13-19/h2-14H,1H3,(H,24,25)(H,26,27)/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.934 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -6.70633	SlogP: 4.3839	Reactive groups: 0

Topological Properties
Globularity: 0.00116923	Sterimol/B1: 2.08186	Sterimol/B2: 2.26649	Sterimol/B3: 2.52446
Sterimol/B4: 6.42422	Sterimol/L: 22.3906

Surface and Volume Properties
Accessible surface: 631.058	Positive charged surface: 329.531	Negative charged surface: 293.176	Volume: 345.625
Hydrophobic surface: 514.174	Hydrophilic surface: 116.884

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.