MMsINC Database Search


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MMsINC code: MMs02246148

Type: Neutral
Formula: C₁₆H₂₄N₆

SMILES:

n1c(CC)c(-c2cc(N)c(NCCCC)cc2)c(nc1N)N

InChI:

InChI=1/C16H24N6/c1-3-5-8-20-13-7-6-10(9-11(13)17)14-12(4-2)21-16(19)22-15(14)18/h6-7,9,20H,3-5,8,17H2,1-2H3,(H4,18,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1962 kcal/mol

Physical Properties
Molecular Weight: 300.41 g/mol	logS: -4.14558	SlogP: 2.66457	Reactive groups: 0

Topological Properties
Globularity: 0.0778418	Sterimol/B1: 2.95396	Sterimol/B2: 4.27479	Sterimol/B3: 4.51626
Sterimol/B4: 5.08711	Sterimol/L: 18.4727

Surface and Volume Properties
Accessible surface: 585.572	Positive charged surface: 447.9	Negative charged surface: 136.356	Volume: 305.625
Hydrophobic surface: 312.588	Hydrophilic surface: 272.984

Pharmacophoric Properties
Hydrogen bond donors: 4	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.