MMsINC Database Search


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MMsINC code: MMs02369292

Type: Tautomer
Formula: C₁₅H₂₆N₂+2

SMILES:

[NH2+](CC[NH+]1CCC(CC1)Cc1ccccc1)C

InChI:

InChI=1/C15H24N2/c1-16-9-12-17-10-7-15(8-11-17)13-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9845 kcal/mol

Physical Properties
Molecular Weight: 234.387 g/mol	logS: -1.97812	SlogP: -0.28283	Reactive groups: 0

Topological Properties
Globularity: 0.069545	Sterimol/B1: 2.60882	Sterimol/B2: 3.45779	Sterimol/B3: 3.94672
Sterimol/B4: 6.22151	Sterimol/L: 16.4188

Surface and Volume Properties
Accessible surface: 520.669	Positive charged surface: 427.092	Negative charged surface: 93.5771	Volume: 272.5
Hydrophobic surface: 434.106	Hydrophilic surface: 86.563

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02369291
NCID-ZINC01764985