MMsINC Database Search


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MMsINC code: MMs01887282

Type: Neutral
Formula: C₁₀H₁₅N₂+

SMILES:

[N+]=1(CCn2c(ccc2)C=1CC)C

InChI:

InChI=1/C10H15N2/c1-3-9-10-5-4-6-12(10)8-7-11(9)2/h4-6H,3,7-8H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6078 kcal/mol

Physical Properties
Molecular Weight: 163.244 g/mol	logS: -0.5023	SlogP: 1.6095	Reactive groups: 0

Topological Properties
Globularity: 0.105967	Sterimol/B1: 2.41967	Sterimol/B2: 2.54085	Sterimol/B3: 3.36465
Sterimol/B4: 6.25333	Sterimol/L: 10.047

Surface and Volume Properties
Accessible surface: 372.086	Positive charged surface: 276.357	Negative charged surface: 95.7295	Volume: 181
Hydrophobic surface: 320.217	Hydrophilic surface: 51.869

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.