MMsINC Database Search


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MMsINC code: MMs00369321

Type: Neutral
Formula: C₂₂H₁₈N₄O

SMILES:

Oc1ccccc1-c1nc(N\N=C(\C)/c2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C22H18N4O/c1-15(16-9-3-2-4-10-16)25-26-22-17-11-5-7-13-19(17)23-21(24-22)18-12-6-8-14-20(18)27/h2-14,27H,1H3,(H,23,24,26)/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.384 kcal/mol

Physical Properties
Molecular Weight: 354.413 g/mol	logS: -6.69758	SlogP: 4.8385	Reactive groups: 0

Topological Properties
Globularity: 0.00381177	Sterimol/B1: 2.13734	Sterimol/B2: 2.51386	Sterimol/B3: 4.32233
Sterimol/B4: 9.85061	Sterimol/L: 15.5263

Surface and Volume Properties
Accessible surface: 615.911	Positive charged surface: 335.303	Negative charged surface: 269.98	Volume: 345
Hydrophobic surface: 541.942	Hydrophilic surface: 73.969

Pharmacophoric Properties
Hydrogen bond donors: 2	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.