MMsINC Database Search


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MMsINC code: MMs00822339

Type: Neutral
Formula: C₂₃H₂₀N₄

SMILES:

n1c(nc2c(cccc2)c1N\N=C(/C)\c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H20N4/c1-16-12-14-19(15-13-16)22-24-21-11-7-6-10-20(21)23(25-22)27-26-17(2)18-8-4-3-5-9-18/h3-15H,1-2H3,(H,24,25,27)/b26-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.856 kcal/mol

Physical Properties
Molecular Weight: 352.441 g/mol	logS: -7.53345	SlogP: 5.44132	Reactive groups: 0

Topological Properties
Globularity: 0.00473492	Sterimol/B1: 2.10472	Sterimol/B2: 2.24856	Sterimol/B3: 2.51231
Sterimol/B4: 12.0933	Sterimol/L: 16.0622

Surface and Volume Properties
Accessible surface: 644.746	Positive charged surface: 345.981	Negative charged surface: 288.145	Volume: 356.875
Hydrophobic surface: 590.681	Hydrophilic surface: 54.065

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.