MMsINC Database Search


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MMsINC code: MMs03926775

Type: Neutral
Formula: C₁₂H₂₀N+

SMILES:

[N+](Cc1ccc(cc1)CC)(C)(C)C

InChI:

InChI=1/C12H20N/c1-5-11-6-8-12(9-7-11)10-13(2,3)4/h6-9H,5,10H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7227 kcal/mol

Physical Properties
Molecular Weight: 178.299 g/mol	logS: -2.11509	SlogP: 2.72157	Reactive groups: 0

Topological Properties
Globularity: 0.0942844	Sterimol/B1: 2.73291	Sterimol/B2: 3.6177	Sterimol/B3: 3.61855
Sterimol/B4: 3.66746	Sterimol/L: 13.3942

Surface and Volume Properties
Accessible surface: 410.943	Positive charged surface: 332.295	Negative charged surface: 78.6481	Volume: 209.75
Hydrophobic surface: 332.798	Hydrophilic surface: 78.145

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.