MMsINC Database Search


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MMsINC code: MMs00361875

Type: Neutral
Formula: C₁₈H₂₈N₄+2

SMILES:

[nH+]1c2c(n(CC[NH+]3CCCCC3)c1N1CCCC1)cccc2

InChI:

InChI=1/C18H26N4/c1-4-10-20(11-5-1)14-15-22-17-9-3-2-8-16(17)19-18(22)21-12-6-7-13-21/h2-3,8-9H,1,4-7,10-15H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.304 kcal/mol

Physical Properties
Molecular Weight: 300.45 g/mol	logS: -3.38338	SlogP: 1.3908	Reactive groups: 0

Topological Properties
Globularity: 0.0986127	Sterimol/B1: 2.89013	Sterimol/B2: 3.41212	Sterimol/B3: 3.45411
Sterimol/B4: 9.71243	Sterimol/L: 14.6458

Surface and Volume Properties
Accessible surface: 581.399	Positive charged surface: 462.312	Negative charged surface: 119.087	Volume: 323
Hydrophobic surface: 527.476	Hydrophilic surface: 53.923

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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

MMs00361877
ASINEX-ZINC04701937