MMsINC Database Search


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MMsINC code: MMs01749023

Type: Neutral
Formula: C₁₇H₂₀N₄

SMILES:

[nH]1c2c(ncnc2N2CC(CCC2)C)c2c1cccc2C

InChI:

InChI=1/C17H20N4/c1-11-5-4-8-21(9-11)17-16-15(18-10-19-17)14-12(2)6-3-7-13(14)20-16/h3,6-7,10-11,20H,4-5,8-9H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2857 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -4.06163	SlogP: 3.65582	Reactive groups: 0

Topological Properties
Globularity: 0.0315444	Sterimol/B1: 2.96717	Sterimol/B2: 3.25922	Sterimol/B3: 3.67283
Sterimol/B4: 6.45662	Sterimol/L: 15.5556

Surface and Volume Properties
Accessible surface: 516.733	Positive charged surface: 369.925	Negative charged surface: 141.521	Volume: 284
Hydrophobic surface: 421.971	Hydrophilic surface: 94.762

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.