MMsINC Database Search


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MMsINC code: MMs02858721

Type: Neutral
Formula: C₁₀H₁₇N₂+

SMILES:

[N+](CCc1ncccc1)(C)(C)C

InChI:

InChI=1/C10H17N2/c1-12(2,3)9-7-10-6-4-5-8-11-10/h4-6,8H,7,9H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8688 kcal/mol

Physical Properties
Molecular Weight: 165.26 g/mol	logS: -0.0822	SlogP: 1.33027	Reactive groups: 0

Topological Properties
Globularity: 0.111263	Sterimol/B1: 2.31285	Sterimol/B2: 3.23515	Sterimol/B3: 3.74896
Sterimol/B4: 5.31061	Sterimol/L: 12.2502

Surface and Volume Properties
Accessible surface: 392.78	Positive charged surface: 325.75	Negative charged surface: 67.0305	Volume: 188
Hydrophobic surface: 329.22	Hydrophilic surface: 63.56

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.