MMsINC Database Search


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MMsINC code: MMs00579034

Type: Neutral
Formula: C₂₄H₁₄N₄

SMILES:

n1c-2c(ccc1)/C(=N/N=C/1\c3c(-c4ncccc\14)cccc3)/c1c-2cccc1

InChI:

InChI=1/C24H14N4/c1-3-9-17-15(7-1)21-19(11-5-13-25-21)23(17)27-28-24-18-10-4-2-8-16(18)22-20(24)12-6-14-26-22/h1-14H/b27-23+,28-24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.154 kcal/mol

Physical Properties
Molecular Weight: 358.404 g/mol	logS: -6.60938	SlogP: 4.7274	Reactive groups: 0

Topological Properties
Globularity: 1.64397e-06	Sterimol/B1: 2.10149	Sterimol/B2: 2.10806	Sterimol/B3: 2.61306
Sterimol/B4: 9.44504	Sterimol/L: 15.4441

Surface and Volume Properties
Accessible surface: 606.783	Positive charged surface: 346.511	Negative charged surface: 248.642	Volume: 348.75
Hydrophobic surface: 538.413	Hydrophilic surface: 68.37

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: 0

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Ions/Tautomers related molecules: no related molecules available.