MMsINC Database Search


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MMsINC code: MMs03295318

Type: Neutral
Formula: C₂₂H₂₀N₄

SMILES:

n1nn(c2c1cccc2)C(C(Nc1ccccc1)c1ccccc1)C=C

InChI:

InChI=1/C22H20N4/c1-2-20(26-21-16-10-9-15-19(21)24-25-26)22(17-11-5-3-6-12-17)23-18-13-7-4-8-14-18/h2-16,20,22-23H,1H2/t20-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.421 kcal/mol

Physical Properties
Molecular Weight: 340.43 g/mol	logS: -4.9056	SlogP: 5.2028	Reactive groups: 0

Topological Properties
Globularity: 0.169926	Sterimol/B1: 2.47365	Sterimol/B2: 3.85915	Sterimol/B3: 4.85175
Sterimol/B4: 9.72929	Sterimol/L: 16.1739

Surface and Volume Properties
Accessible surface: 598.723	Positive charged surface: 323.812	Negative charged surface: 274.911	Volume: 348.375
Hydrophobic surface: 513.019	Hydrophilic surface: 85.704

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.