MMsINC Database Search


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MMsINC code: MMs02410301

Type: Neutral
Formula: C₁₅H₂₃N₂+

SMILES:

[NH+]1(CCCCC1)CCC1c2c(NC1)cccc2

InChI:

InChI=1/C15H22N2/c1-4-9-17(10-5-1)11-8-13-12-16-15-7-3-2-6-14(13)15/h2-3,6-7,13,16H,1,4-5,8-12H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4663 kcal/mol

Physical Properties
Molecular Weight: 231.363 g/mol	logS: -2.06919	SlogP: 1.6546	Reactive groups: 0

Topological Properties
Globularity: 0.110491	Sterimol/B1: 2.48927	Sterimol/B2: 3.4023	Sterimol/B3: 4.42099
Sterimol/B4: 6.143	Sterimol/L: 14.7377

Surface and Volume Properties
Accessible surface: 490.927	Positive charged surface: 391.424	Negative charged surface: 99.5029	Volume: 256
Hydrophobic surface: 432.629	Hydrophilic surface: 58.298

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02410302
NCID-ZINC04824541