MMsINC Database Search


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MMsINC code: MMs02241841

Type: Neutral
Formula: C₁₄H₂₂N+

SMILES:

[N+]1(CCC(CC1)Cc1ccccc1)(C)C

InChI:

InChI=1/C14H22N/c1-15(2)10-8-14(9-11-15)12-13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5642 kcal/mol

Physical Properties
Molecular Weight: 204.337 g/mol	logS: -2.12958	SlogP: 2.71547	Reactive groups: 0

Topological Properties
Globularity: 0.131772	Sterimol/B1: 2.52941	Sterimol/B2: 3.2996	Sterimol/B3: 4.50962
Sterimol/B4: 4.7347	Sterimol/L: 13.3104

Surface and Volume Properties
Accessible surface: 438.39	Positive charged surface: 342.327	Negative charged surface: 96.0635	Volume: 234.125
Hydrophobic surface: 394.35	Hydrophilic surface: 44.04

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.