MMsINC Database Search


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MMsINC code: MMs02241816

Type: Neutral
Formula: C₁₃H₁₈N+

SMILES:

[N+]1(CC=CCC1c1ccccc1)(C)C

InChI:

InChI=1/C13H18N/c1-14(2)11-7-6-10-13(14)12-8-4-3-5-9-12/h3-9,13H,10-11H2,1-2H3/q+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3483 kcal/mol

Physical Properties
Molecular Weight: 188.294 g/mol	logS: -1.66253	SlogP: 2.8595	Reactive groups: 0

Topological Properties
Globularity: 0.250415	Sterimol/B1: 2.05609	Sterimol/B2: 3.27072	Sterimol/B3: 4.09619
Sterimol/B4: 5.7733	Sterimol/L: 12.0276

Surface and Volume Properties
Accessible surface: 392.191	Positive charged surface: 287.1	Negative charged surface: 105.091	Volume: 210.5
Hydrophobic surface: 327.567	Hydrophilic surface: 64.624

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.