MMsINC Database Search


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MMsINC code: MMs02701382

Type: Neutral
Formula: C₂₀H₁₈N₄

SMILES:

[nH]1c2c(ncnc2N2CCc3c(C2)cccc3)c2c1cccc2C

InChI:

InChI=1/C20H18N4/c1-13-5-4-8-16-17(13)18-19(23-16)20(22-12-21-18)24-10-9-14-6-2-3-7-15(14)11-24/h2-8,12,23H,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.476 kcal/mol

Physical Properties
Molecular Weight: 314.392 g/mol	logS: -5.05748	SlogP: 4.24859	Reactive groups: 0

Topological Properties
Globularity: 0.03271	Sterimol/B1: 2.70107	Sterimol/B2: 3.76487	Sterimol/B3: 4.64839
Sterimol/B4: 5.97938	Sterimol/L: 16.092

Surface and Volume Properties
Accessible surface: 553.123	Positive charged surface: 359.505	Negative charged surface: 188.331	Volume: 309.875
Hydrophobic surface: 476.217	Hydrophilic surface: 76.906

Pharmacophoric Properties
Hydrogen bond donors: 1	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.