MMsINC Database Search


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MMsINC code: MMs03184217

Type: Neutral
Formula: C₁₇H₂₆N₆

SMILES:

n1ccccc1C(N1CCCCC1)c1nnnn1C(CC)(C)C

InChI:

InChI=1/C17H26N6/c1-4-17(2,3)23-16(19-20-21-23)15(14-10-6-7-11-18-14)22-12-8-5-9-13-22/h6-7,10-11,15H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.963 kcal/mol

Physical Properties
Molecular Weight: 314.437 g/mol	logS: -1.53297	SlogP: 3.1955	Reactive groups: 0

Topological Properties
Globularity: 0.205481	Sterimol/B1: 3.40642	Sterimol/B2: 4.00688	Sterimol/B3: 5.52707
Sterimol/B4: 6.93561	Sterimol/L: 14.0383

Surface and Volume Properties
Accessible surface: 542.02	Positive charged surface: 365.856	Negative charged surface: 142.405	Volume: 317.5
Hydrophobic surface: 469.393	Hydrophilic surface: 72.627

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs03184218
PUBCHEM-ZINC04925225