MMsINC Database Search


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MMsINC code: MMs02247637

Type: Neutral
Formula: C₁₄H₂₂N+

SMILES:

[N+]1(CCC(CCC1)c1ccccc1)(C)C

InChI:

InChI=1/C14H22N/c1-15(2)11-6-9-14(10-12-15)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3/q+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4853 kcal/mol

Physical Properties
Molecular Weight: 204.337 g/mol	logS: -1.81613	SlogP: 3.0305	Reactive groups: 0

Topological Properties
Globularity: 0.157659	Sterimol/B1: 2.89465	Sterimol/B2: 3.04814	Sterimol/B3: 4.30238
Sterimol/B4: 4.39245	Sterimol/L: 13.3159

Surface and Volume Properties
Accessible surface: 429.495	Positive charged surface: 336.089	Negative charged surface: 93.4061	Volume: 231.875
Hydrophobic surface: 384.87	Hydrophilic surface: 44.625

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.