MMsINC Database Search


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MMsINC code: MMs00692936

Type: Neutral
Formula: C₁₁H₁₂N+

SMILES:

[n+]1(cc2c(cccc2)cc1)CC

InChI:

InChI=1/C11H12N/c1-2-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,2H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4716 kcal/mol

Physical Properties
Molecular Weight: 158.224 g/mol	logS: -2.20145	SlogP: 2.4136	Reactive groups: 0

Topological Properties
Globularity: 0.0506787	Sterimol/B1: 2.06297	Sterimol/B2: 3.42689	Sterimol/B3: 3.66461
Sterimol/B4: 4.73996	Sterimol/L: 12.0447

Surface and Volume Properties
Accessible surface: 371.999	Positive charged surface: 242.292	Negative charged surface: 116.732	Volume: 174
Hydrophobic surface: 315.124	Hydrophilic surface: 56.875

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: no related molecules available.