MMsINC Database Search


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MMsINC code: MMs03244702

Type: Neutral
Formula: C₁₄H₁₈N+

SMILES:

[n+]1(cc(CC)c(c2c1cccc2)CC)C

InChI:

InChI=1/C14H18N/c1-4-11-10-15(3)14-9-7-6-8-13(14)12(11)5-2/h6-10H,4-5H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9995 kcal/mol

Physical Properties
Molecular Weight: 200.305 g/mol	logS: -3.50787	SlogP: 3.14824	Reactive groups: 0

Topological Properties
Globularity: 0.116269	Sterimol/B1: 2.08978	Sterimol/B2: 3.53834	Sterimol/B3: 4.39424
Sterimol/B4: 6.0871	Sterimol/L: 11.6449

Surface and Volume Properties
Accessible surface: 425.818	Positive charged surface: 295.685	Negative charged surface: 124.772	Volume: 222.25
Hydrophobic surface: 342.509	Hydrophilic surface: 83.309

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.