MMsINC Database Search


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MMsINC code: MMs00392151

Type: Neutral
Formula: C₁₈H₂₈N₆

SMILES:

n1nnn(CCc2ccccc2)c1C(N1CCN(CC1)C)CCC

InChI:

InChI=1/C18H28N6/c1-3-7-17(23-14-12-22(2)13-15-23)18-19-20-21-24(18)11-10-16-8-5-4-6-9-16/h4-6,8-9,17H,3,7,10-15H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1653 kcal/mol

Physical Properties
Molecular Weight: 328.464 g/mol	logS: -1.85304	SlogP: 2.36627	Reactive groups: 0

Topological Properties
Globularity: 0.184297	Sterimol/B1: 2.15091	Sterimol/B2: 3.63725	Sterimol/B3: 6.47897
Sterimol/B4: 9.94859	Sterimol/L: 15.4166

Surface and Volume Properties
Accessible surface: 600	Positive charged surface: 413.621	Negative charged surface: 153.297	Volume: 339.875
Hydrophobic surface: 541.352	Hydrophilic surface: 58.648

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

MMs00392153
ASINEX-ZINC04875269