MMsINC Database Search


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MMsINC code: MMs02006029

Type: Neutral
Formula: C₁₁H₁₅N₂+

SMILES:

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

InChI:

InChI=1/C11H14N2/c1-9-4-6-10(7-5-9)13-11-3-2-8-12-11/h4-7H,2-3,8H2,1H3,(H,12,13)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9373 kcal/mol

Physical Properties
Molecular Weight: 175.255 g/mol	logS: -2.3638	SlogP: 0.67982	Reactive groups: 0

Topological Properties
Globularity: 0.0389296	Sterimol/B1: 2.86965	Sterimol/B2: 3.06086	Sterimol/B3: 3.15067
Sterimol/B4: 4.66363	Sterimol/L: 13.3285

Surface and Volume Properties
Accessible surface: 406.126	Positive charged surface: 300.115	Negative charged surface: 106.012	Volume: 190.75
Hydrophobic surface: 349.94	Hydrophilic surface: 56.186

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: no related molecules available.