MMsINC Database Search


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MMsINC code: MMs01309279

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[NH+]=1CCCC=1Nc1cc(ccc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8557 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -2.52427	SlogP: 0.98824	Reactive groups: 0

Topological Properties
Globularity: 0.0619668	Sterimol/B1: 2.18011	Sterimol/B2: 2.93385	Sterimol/B3: 3.23598
Sterimol/B4: 7.65691	Sterimol/L: 12.3361

Surface and Volume Properties
Accessible surface: 430.604	Positive charged surface: 317.473	Negative charged surface: 113.131	Volume: 209.5
Hydrophobic surface: 384.809	Hydrophilic surface: 45.795

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

MMs01309280
ENAMINE-ZINC03215046