MMsINC Database Search


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MMsINC code: MMs00448668

Type: Neutral
Formula: C₁₁H₁₇N₂+

SMILES:

[NH+]1(CCN(CC1)c1ccccc1)C

InChI:

InChI=1/C11H16N2/c1-12-7-9-13(10-8-12)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7035 kcal/mol

Physical Properties
Molecular Weight: 177.271 g/mol	logS: -1.33463	SlogP: 0.0213	Reactive groups: 0

Topological Properties
Globularity: 0.0837162	Sterimol/B1: 2.51903	Sterimol/B2: 3.57572	Sterimol/B3: 3.76871
Sterimol/B4: 4.1631	Sterimol/L: 12.8827

Surface and Volume Properties
Accessible surface: 401.132	Positive charged surface: 319.361	Negative charged surface: 81.7709	Volume: 198.625
Hydrophobic surface: 345.268	Hydrophilic surface: 55.864

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

MMs00448669
AURORAFEINCHEMIE-ZINC01634034