MMsINC Database Search


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MMsINC code: MMs00004100

Type: Neutral
Formula: C₂₀H₁₆N₄

SMILES:

n1c2cc(C)c(cc2nc(c1-c1ncccc1)-c1ncccc1)C

InChI:

InChI=1/C20H16N4/c1-13-11-17-18(12-14(13)2)24-20(16-8-4-6-10-22-16)19(23-17)15-7-3-5-9-21-15/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.258 kcal/mol

Physical Properties
Molecular Weight: 312.376 g/mol	logS: -3.8436	SlogP: 4.37064	Reactive groups: 0

Topological Properties
Globularity: 0.0292631	Sterimol/B1: 2.89803	Sterimol/B2: 3.24589	Sterimol/B3: 4.34764
Sterimol/B4: 7.20439	Sterimol/L: 14.3425

Surface and Volume Properties
Accessible surface: 559.626	Positive charged surface: 353.808	Negative charged surface: 205.818	Volume: 309.125
Hydrophobic surface: 503.691	Hydrophilic surface: 55.935

Pharmacophoric Properties
Hydrogen bond donors: 0	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.