MMsINC Database Search


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MMsINC code: MMs02227471

Type: Neutral
Formula: C₁₁H₁₄N+

SMILES:

[n+]1(cc(ccc1)C=1CCCC=1)C

InChI:

InChI=1/C11H14N/c1-12-8-4-7-11(9-12)10-5-2-3-6-10/h4-5,7-9H,2-3,6H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8207 kcal/mol

Physical Properties
Molecular Weight: 160.24 g/mol	logS: -1.54013	SlogP: 2.4376	Reactive groups: 0

Topological Properties
Globularity: 0.0838961	Sterimol/B1: 2.43707	Sterimol/B2: 3.10889	Sterimol/B3: 3.52344
Sterimol/B4: 5.8048	Sterimol/L: 11.641

Surface and Volume Properties
Accessible surface: 386.998	Positive charged surface: 307.621	Negative charged surface: 79.3764	Volume: 181
Hydrophobic surface: 320.008	Hydrophilic surface: 66.99

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.