MMsINC Database Search


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MMsINC code: MMs03251441

Type: Neutral
Formula: C₁₁H₁₆N+

SMILES:

[n+]1(CC=C)c(cc(cc1C)C)C

InChI:

InChI=1/C11H16N/c1-5-6-12-10(3)7-9(2)8-11(12)4/h5,7-8H,1,6H2,2-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9683 kcal/mol

Physical Properties
Molecular Weight: 162.256 g/mol	logS: -1.59329	SlogP: 2.35176	Reactive groups: 0

Topological Properties
Globularity: 0.109411	Sterimol/B1: 2.9228	Sterimol/B2: 3.41898	Sterimol/B3: 4.21798
Sterimol/B4: 5.1731	Sterimol/L: 11.4557

Surface and Volume Properties
Accessible surface: 380.878	Positive charged surface: 243.444	Negative charged surface: 137.435	Volume: 189.625
Hydrophobic surface: 320.762	Hydrophilic surface: 60.116

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.