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MMsINC code: MMs00385639

Type: Neutral
Formula: C₁₉H₃₁N₆+

SMILES:

[NH+]1(CCN(CC1)c1ccccc1)C(CC)c1nnnn1CCC(C)C

InChI:

InChI=1/C19H30N6/c1-4-18(19-20-21-22-25(19)11-10-16(2)3)24-14-12-23(13-15-24)17-8-6-5-7-9-17/h5-9,16,18H,4,10-15H2,1-3H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6238 kcal/mol

Physical Properties
Molecular Weight: 343.499 g/mol	logS: -2.86734	SlogP: 1.9373	Reactive groups: 0

Topological Properties
Globularity: 0.162127	Sterimol/B1: 2.37689	Sterimol/B2: 2.79381	Sterimol/B3: 6.23702
Sterimol/B4: 9.40452	Sterimol/L: 14.8828

Surface and Volume Properties
Accessible surface: 633.631	Positive charged surface: 422.891	Negative charged surface: 177.808	Volume: 365.625
Hydrophobic surface: 518.634	Hydrophilic surface: 114.997

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

MMs00385640
ASINEX-ZINC04856934