MMsINC Database Search


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MMsINC code: MMs03244876

Type: Neutral
Formula: C₁₀H₁₅N₂+

SMILES:

[n+]1(ccc(N(C)C)cc1)CC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8408 kcal/mol

Physical Properties
Molecular Weight: 163.244 g/mol	logS: -0.42	SlogP: 1.4925	Reactive groups: 0

Topological Properties
Globularity: 0.0619242	Sterimol/B1: 2.67222	Sterimol/B2: 2.96747	Sterimol/B3: 3.10982
Sterimol/B4: 4.74143	Sterimol/L: 12.5783

Surface and Volume Properties
Accessible surface: 395.519	Positive charged surface: 318.263	Negative charged surface: 77.2561	Volume: 187.375
Hydrophobic surface: 310.688	Hydrophilic surface: 84.831

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.