MMsINC Database Search


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MMsINC code: MMs02254674

Type: Neutral
Formula: C₁₅H₂₉N₃+2

SMILES:

[nH+]1ccc(NC(CCC[NH+](CC)CC)C)cc1C

InChI:

InChI=1/C15H27N3/c1-5-18(6-2)11-7-8-13(3)17-15-9-10-16-14(4)12-15/h9-10,12-13H,5-8,11H2,1-4H3,(H,16,17)/p+2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0995 kcal/mol

Physical Properties
Molecular Weight: 251.418 g/mol	logS: -1.47087	SlogP: 1.31442	Reactive groups: 0

Topological Properties
Globularity: 0.103858	Sterimol/B1: 2.57564	Sterimol/B2: 4.84111	Sterimol/B3: 5.48219
Sterimol/B4: 5.56645	Sterimol/L: 15.6968

Surface and Volume Properties
Accessible surface: 569.387	Positive charged surface: 455.764	Negative charged surface: 113.623	Volume: 294.375
Hydrophobic surface: 425.933	Hydrophilic surface: 143.454

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
Chiral centers: 1

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

MMs02254676
NCID-ZINC01601805