MMsINC Database Search


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MMsINC code: MMs03652322

Type: Neutral
Formula: C₂₄H₃₂N₄

SMILES:

n1c2c(CCCCCCCCCC2)c(-c2ccc(N(C)C)cc2)c(C#N)c1N

InChI:

InChI=1/C24H32N4/c1-28(2)19-15-13-18(14-16-19)23-20-11-9-7-5-3-4-6-8-10-12-22(20)27-24(26)21(23)17-25/h13-16H,3-12H2,1-2H3,(H2,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.6 kcal/mol

Physical Properties
Molecular Weight: 376.548 g/mol	logS: -7.04373	SlogP: 5.48782	Reactive groups: 0

Topological Properties
Globularity: 0.10389	Sterimol/B1: 2.39552	Sterimol/B2: 4.67578	Sterimol/B3: 5.18304
Sterimol/B4: 8.22712	Sterimol/L: 16.085

Surface and Volume Properties
Accessible surface: 640.07	Positive charged surface: 481.564	Negative charged surface: 157.409	Volume: 395.375
Hydrophobic surface: 502.328	Hydrophilic surface: 137.742

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.