MMsINC Database Search


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MMsINC code: MMs00008673

Type: Neutral
Formula: C₁₁H₁₂N+

SMILES:

[n+]1(c2c(cccc2)ccc1)CC

InChI:

InChI=1/C11H12N/c1-2-12-9-5-7-10-6-3-4-8-11(10)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)=51.3821 kcal/mol

Physical Properties
Molecular Weight: 158.224 g/mol	logS: -2.17025	SlogP: 2.4136	Reactive groups: 0

Topological Properties
Globularity: 0.0763439	Sterimol/B1: 2.11123	Sterimol/B2: 3.44804	Sterimol/B3: 3.60604
Sterimol/B4: 6.11826	Sterimol/L: 10.242

Surface and Volume Properties
Accessible surface: 354.065	Positive charged surface: 230.023	Negative charged surface: 119.22	Volume: 173.5
Hydrophobic surface: 304.667	Hydrophilic surface: 49.398

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.