MMsINC Database Search


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MMsINC code: MMs02890105

Type: Neutral
Formula: C₁₄H₁₆N+

SMILES:

[n+]1(ccc(cc1)-c1ccccc1)CCC

InChI:

InChI=1/C14H16N/c1-2-10-15-11-8-14(9-12-15)13-6-4-3-5-7-13/h3-9,11-12H,2,10H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1162 kcal/mol

Physical Properties
Molecular Weight: 198.289 g/mol	logS: -2.95172	SlogP: 3.3175	Reactive groups: 0

Topological Properties
Globularity: 0.0279666	Sterimol/B1: 2.46442	Sterimol/B2: 3.2379	Sterimol/B3: 3.63095
Sterimol/B4: 3.63386	Sterimol/L: 15.1162

Surface and Volume Properties
Accessible surface: 440.713	Positive charged surface: 282.992	Negative charged surface: 147.365	Volume: 222
Hydrophobic surface: 384.85	Hydrophilic surface: 55.863

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: no related molecules available.