MMsINC Database Search


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MMsINC code: MMs00114072

Type: Neutral
Formula: C₁₆H₂₅N₅+2

SMILES:

[NH+]1(CC[NH+](CC1)C)CCN1CCn2c3c(nc12)cccc3

InChI:

InChI=1/C16H23N5/c1-18-6-8-19(9-7-18)10-11-20-12-13-21-15-5-3-2-4-14(15)17-16(20)21/h2-5H,6-13H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.358 kcal/mol

Physical Properties
Molecular Weight: 287.411 g/mol	logS: -2.27242	SlogP: -1.4641	Reactive groups: 0

Topological Properties
Globularity: 0.0565928	Sterimol/B1: 3.28373	Sterimol/B2: 3.88192	Sterimol/B3: 4.38775
Sterimol/B4: 5.93841	Sterimol/L: 16.7773

Surface and Volume Properties
Accessible surface: 557.544	Positive charged surface: 469.761	Negative charged surface: 87.7831	Volume: 302.75
Hydrophobic surface: 451.89	Hydrophilic surface: 105.654

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs00114074
ASINEX-ZINC00301946