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MMsINC code: MMs02287332

Type: Neutral
Formula: C₁₁H₁₆N+

SMILES:

[NH+]1(CCc2c(C1)cccc2)CC

InChI:

InChI=1/C11H15N/c1-2-12-8-7-10-5-3-4-6-11(10)9-12/h3-6H,2,7-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4021 kcal/mol

Physical Properties
Molecular Weight: 162.256 g/mol	logS: -1.74302	SlogP: 0.91387	Reactive groups: 0

Topological Properties
Globularity: 0.0726448	Sterimol/B1: 2.56055	Sterimol/B2: 3.20062	Sterimol/B3: 3.55672
Sterimol/B4: 5.21071	Sterimol/L: 12.3122

Surface and Volume Properties
Accessible surface: 377.231	Positive charged surface: 275.238	Negative charged surface: 101.993	Volume: 186
Hydrophobic surface: 331.738	Hydrophilic surface: 45.493

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

MMs02287333
NCID-ZINC01646690