MMsINC Database Search


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MMsINC code: MMs03653759

Type: Neutral
Formula: C₂₁H₂₆N₄

SMILES:

n1c2c(CCCCCCCCCC2)c(-c2cccnc2)c(C#N)c1N

InChI:

InChI=1/C21H26N4/c22-14-18-20(16-10-9-13-24-15-16)17-11-7-5-3-1-2-4-6-8-12-19(17)25-21(18)23/h9-10,13,15H,1-8,11-12H2,(H2,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.139 kcal/mol

Physical Properties
Molecular Weight: 334.467 g/mol	logS: -5.85818	SlogP: 4.81682	Reactive groups: 0

Topological Properties
Globularity: 0.130341	Sterimol/B1: 2.37006	Sterimol/B2: 3.43044	Sterimol/B3: 5.03608
Sterimol/B4: 8.36345	Sterimol/L: 14.2099

Surface and Volume Properties
Accessible surface: 561.879	Positive charged surface: 400.145	Negative charged surface: 160.611	Volume: 343.375
Hydrophobic surface: 410.712	Hydrophilic surface: 151.167

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.