MMsINC Database Search


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MMsINC code: MMs01823905

Type: Neutral
Formula: C₁₂H₂₂N+

SMILES:

[N+](CC(C)=C)(C)(C)C1CCCC=C1

InChI:

InChI=1/C12H22N/c1-11(2)10-13(3,4)12-8-6-5-7-9-12/h6,8,12H,1,5,7,9-10H2,2-4H3/q+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8141 kcal/mol

Physical Properties
Molecular Weight: 180.315 g/mol	logS: -1.1248	SlogP: 2.7476	Reactive groups: 0

Topological Properties
Globularity: 0.139623	Sterimol/B1: 2.83341	Sterimol/B2: 3.06233	Sterimol/B3: 3.96114
Sterimol/B4: 4.60574	Sterimol/L: 11.9376

Surface and Volume Properties
Accessible surface: 396.161	Positive charged surface: 304.864	Negative charged surface: 91.297	Volume: 211.625
Hydrophobic surface: 313.397	Hydrophilic surface: 82.764

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.