MMsINC Database Search


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MMsINC code: MMs01750110

Type: Neutral
Formula: C₁₇H₂₀N₄

SMILES:

[nH]1c2c(ncnc2N2CCC(CC2)C)c2c1cccc2C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8312 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -4.37508	SlogP: 3.65582	Reactive groups: 0

Topological Properties
Globularity: 0.029283	Sterimol/B1: 2.90037	Sterimol/B2: 3.36533	Sterimol/B3: 4.23708
Sterimol/B4: 6.19401	Sterimol/L: 15.6453

Surface and Volume Properties
Accessible surface: 517.494	Positive charged surface: 373.212	Negative charged surface: 138.995	Volume: 283.125
Hydrophobic surface: 419.568	Hydrophilic surface: 97.926

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.