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MMsINC code: MMs01849128

Type: Neutral
Formula: C₁₁H₁₆N+

SMILES:

[NH+]1(CC(CC1)c1ccccc1)C

InChI:

InChI=1/C11H15N/c1-12-8-7-11(9-12)10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5057 kcal/mol

Physical Properties
Molecular Weight: 162.256 g/mol	logS: -1.51858	SlogP: 0.6886	Reactive groups: 0

Topological Properties
Globularity: 0.13422	Sterimol/B1: 2.80836	Sterimol/B2: 2.9979	Sterimol/B3: 4.26203
Sterimol/B4: 4.57852	Sterimol/L: 12.4213

Surface and Volume Properties
Accessible surface: 387.941	Positive charged surface: 296.693	Negative charged surface: 91.2489	Volume: 184.625
Hydrophobic surface: 338.211	Hydrophilic surface: 49.73

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules

MMs01849129
IBS-ZINC02391295