MMsINC Database Search


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MMsINC code: MMs00261039

Type: Neutral
Formula: C₂₀H₂₄N₆

SMILES:

n1c2n(c3c(c2nnc1-n1nc(C)c(CCCC)c1C)cccc3)CC

InChI:

InChI=1/C20H24N6/c1-5-7-10-15-13(3)24-26(14(15)4)20-21-19-18(22-23-20)16-11-8-9-12-17(16)25(19)6-2/h8-9,11-12H,5-7,10H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0373 kcal/mol

Physical Properties
Molecular Weight: 348.454 g/mol	logS: -6.46022	SlogP: 4.41091	Reactive groups: 0

Topological Properties
Globularity: 0.0326558	Sterimol/B1: 2.19176	Sterimol/B2: 3.96479	Sterimol/B3: 4.55681
Sterimol/B4: 6.52423	Sterimol/L: 19.42

Surface and Volume Properties
Accessible surface: 647.464	Positive charged surface: 422.711	Negative charged surface: 219.095	Volume: 351.5
Hydrophobic surface: 528.529	Hydrophilic surface: 118.935

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.