MMsINC Database Search


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MMsINC code: MMs02458245

Type: Neutral
Formula: C₁₉H₂₈N₄+2

SMILES:

[NH2+]1CCC[NH2+]Cc2c(NCCNc3c(C1)cccc3)cccc2

InChI:

InChI=1/C19H26N4/c1-3-8-18-16(6-1)14-20-10-5-11-21-15-17-7-2-4-9-19(17)23-13-12-22-18/h1-4,6-9,20-23H,5,10-15H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4471 kcal/mol

Physical Properties
Molecular Weight: 312.461 g/mol	logS: -2.55497	SlogP: 1.2739	Reactive groups: 0

Topological Properties
Globularity: 0.0559385	Sterimol/B1: 2.70506	Sterimol/B2: 3.43828	Sterimol/B3: 3.64388
Sterimol/B4: 6.19273	Sterimol/L: 16.5275

Surface and Volume Properties
Accessible surface: 560.729	Positive charged surface: 419.308	Negative charged surface: 141.42	Volume: 340
Hydrophobic surface: 466.73	Hydrophilic surface: 93.999

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	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

MMs02458246
NCID-ZINC05390235