MMsINC Database Search


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MMsINC code: MMs00752730

Type: Neutral
Formula: C₂₀H₂₆N₄

SMILES:

N(=C\c1ccccc1N)/CCCCCC\N=C\c1ccccc1N

InChI:

InChI=1/C20H26N4/c21-19-11-5-3-9-17(19)15-23-13-7-1-2-8-14-24-16-18-10-4-6-12-20(18)22/h3-6,9-12,15-16H,1-2,7-8,13-14,21-22H2/b23-15+,24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5504 kcal/mol

Physical Properties
Molecular Weight: 322.456 g/mol	logS: -3.62982	SlogP: 3.9494	Reactive groups: 0

Topological Properties
Globularity: 0.0291222	Sterimol/B1: 2.30106	Sterimol/B2: 3.06532	Sterimol/B3: 3.57811
Sterimol/B4: 5.11418	Sterimol/L: 23.0587

Surface and Volume Properties
Accessible surface: 675.61	Positive charged surface: 489.509	Negative charged surface: 186.101	Volume: 345
Hydrophobic surface: 561.343	Hydrophilic surface: 114.267

Pharmacophoric Properties
Hydrogen bond donors: 2	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.