MMsINC Database Search


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MMsINC code: MMs03542383

Type: Ionized
Formula: C₁₆H₂₂N+

SMILES:

[NH+]1(CCCCC12CCC=C2)Cc1ccccc1

InChI:

InChI=1/C16H21N/c1-2-8-15(9-3-1)14-17-13-7-6-12-16(17)10-4-5-11-16/h1-4,8-10H,5-7,11-14H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8317 kcal/mol

Physical Properties
Molecular Weight: 228.359 g/mol	logS: -2.72444	SlogP: 2.6106	Reactive groups: 0

Topological Properties
Globularity: 0.203266	Sterimol/B1: 3.49181	Sterimol/B2: 4.08415	Sterimol/B3: 4.69326
Sterimol/B4: 5.18116	Sterimol/L: 12.4606

Surface and Volume Properties
Accessible surface: 466.01	Positive charged surface: 325.901	Negative charged surface: 140.109	Volume: 259.5
Hydrophobic surface: 434.218	Hydrophilic surface: 31.792

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

search links for this molecule:

Parent related molecule:

MMs03542382
PUBCHEM-ZINC06096286