MMsINC Database Search


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MMsINC code: MMs02458243

Type: Tautomer
Formula: C₁₈H₂₆N₄+2

SMILES:

[NH2+]1Cc2c(NCCNc3c(C[NH2+]CC1)cccc3)cccc2

InChI:

InChI=1/C18H24N4/c1-3-7-17-15(5-1)13-19-9-10-20-14-16-6-2-4-8-18(16)22-12-11-21-17/h1-8,19-22H,9-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.905 kcal/mol

Physical Properties
Molecular Weight: 298.434 g/mol	logS: -2.3532	SlogP: 0.8838	Reactive groups: 0

Topological Properties
Globularity: 0.0768652	Sterimol/B1: 3.16795	Sterimol/B2: 3.39637	Sterimol/B3: 3.40259
Sterimol/B4: 5.92185	Sterimol/L: 16.6156

Surface and Volume Properties
Accessible surface: 547.972	Positive charged surface: 405.028	Negative charged surface: 142.944	Volume: 322.375
Hydrophobic surface: 456.119	Hydrophilic surface: 91.853

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

search links for this molecule:

Parent related molecule:

MMs02458242
NCID-ZINC05390234