MMsINC Database Search


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MMsINC code: MMs01535218

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[NH+](Cc1ccccc1C#N)(CC)CC

InChI:

InChI=1/C12H16N2/c1-3-14(4-2)10-12-8-6-5-7-11(12)9-13/h5-8H,3-4,10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9891 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -2.23729	SlogP: 1.24938	Reactive groups: 0

Topological Properties
Globularity: 0.23239	Sterimol/B1: 2.39466	Sterimol/B2: 2.55227	Sterimol/B3: 4.99817
Sterimol/B4: 6.44575	Sterimol/L: 11.9358

Surface and Volume Properties
Accessible surface: 416.168	Positive charged surface: 275.251	Negative charged surface: 140.917	Volume: 215.625
Hydrophobic surface: 310.201	Hydrophilic surface: 105.967

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

MMs01535219
ENAMINE-ZINC04218296