MMsINC Database Search


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MMsINC code: MMs02224005

Type: Neutral
Formula: C₁₁H₁₂N+

SMILES:

[n+]1(cc2c(cc1C)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2491 kcal/mol

Physical Properties
Molecular Weight: 158.224 g/mol	logS: -2.18763	SlogP: 2.33192	Reactive groups: 0

Topological Properties
Globularity: 0.0204753	Sterimol/B1: 2.10271	Sterimol/B2: 2.50707	Sterimol/B3: 2.6023
Sterimol/B4: 5.32679	Sterimol/L: 10.7232

Surface and Volume Properties
Accessible surface: 359.929	Positive charged surface: 244.399	Negative charged surface: 105.283	Volume: 171.5
Hydrophobic surface: 316.216	Hydrophilic surface: 43.713

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.