MMsINC Database Search


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MMsINC code: MMs00129679

Type: Neutral
Formula: C₁₉H₃₁N₆+

SMILES:

[NH+]1(CCN(CC1)c1ccccc1)C(CCC)c1nnnn1C(C)(C)C

InChI:

InChI=1/C19H30N6/c1-5-9-17(18-20-21-22-25(18)19(2,3)4)24-14-12-23(13-15-24)16-10-7-6-8-11-16/h6-8,10-11,17H,5,9,12-15H2,1-4H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5912 kcal/mol

Physical Properties
Molecular Weight: 343.499 g/mol	logS: -2.80477	SlogP: 2.0814	Reactive groups: 0

Topological Properties
Globularity: 0.124536	Sterimol/B1: 2.27167	Sterimol/B2: 3.69131	Sterimol/B3: 4.84186
Sterimol/B4: 9.70776	Sterimol/L: 16.0436

Surface and Volume Properties
Accessible surface: 621.394	Positive charged surface: 409.909	Negative charged surface: 177.89	Volume: 367.25
Hydrophobic surface: 511.54	Hydrophilic surface: 109.854

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs00129680
ASINEX-ZINC00412557