MMsINC Database Search


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MMsINC code: MMs00486128

Type: Neutral
Formula: C₂₀H₁₈N₄

SMILES:

n12nc(cc1N=C(C=C2N)c1ccc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C20H18N4/c1-13-3-7-15(8-4-13)17-11-19(21)24-20(22-17)12-18(23-24)16-9-5-14(2)6-10-16/h3-12H,21H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.13 kcal/mol

Physical Properties
Molecular Weight: 314.392 g/mol	logS: -6.06028	SlogP: 4.05844	Reactive groups: 0

Topological Properties
Globularity: 0.00293303	Sterimol/B1: 2.10326	Sterimol/B2: 2.51217	Sterimol/B3: 2.97806
Sterimol/B4: 6.9494	Sterimol/L: 19.7313

Surface and Volume Properties
Accessible surface: 594.626	Positive charged surface: 337.939	Negative charged surface: 256.687	Volume: 316.625
Hydrophobic surface: 505.755	Hydrophilic surface: 88.871

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.