MMsINC Database Search


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MMsINC code: MMs02006036

Type: Neutral
Formula: C₁₂H₁₇N₂+

SMILES:

[NH+]=1CCCC=1Nc1ccc(cc1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6027 kcal/mol

Physical Properties
Molecular Weight: 189.282 g/mol	logS: -2.87902	SlogP: 0.93377	Reactive groups: 0

Topological Properties
Globularity: 0.0466849	Sterimol/B1: 2.27928	Sterimol/B2: 3.45228	Sterimol/B3: 3.76508
Sterimol/B4: 4.46089	Sterimol/L: 14.5919

Surface and Volume Properties
Accessible surface: 439.271	Positive charged surface: 331.038	Negative charged surface: 108.234	Volume: 210
Hydrophobic surface: 358.231	Hydrophilic surface: 81.04

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

MMs02006037
IFLAB-ZINC03866617