MMsINC Database Search


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MMsINC code: MMs02264527

Type: Neutral
Formula: C₁₁H₁₃N₂+

SMILES:

[NH+]1(CCc2c(C1)cccc2)CC#N

InChI:

InChI=1/C11H12N2/c12-6-8-13-7-5-10-3-1-2-4-11(10)9-13/h1-4H,5,7-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8197 kcal/mol

Physical Properties
Molecular Weight: 173.239 g/mol	logS: -1.79318	SlogP: 0.417554	Reactive groups: 0

Topological Properties
Globularity: 0.0730434	Sterimol/B1: 3.01164	Sterimol/B2: 3.11951	Sterimol/B3: 4.15067
Sterimol/B4: 4.23771	Sterimol/L: 11.9199

Surface and Volume Properties
Accessible surface: 382.554	Positive charged surface: 255.311	Negative charged surface: 127.243	Volume: 189.125
Hydrophobic surface: 280.099	Hydrophilic surface: 102.455

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

MMs02264528
NCID-ZINC01614724