MMsINC Database Search


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MMsINC code: MMs03465477

Type: Ionized
Formula: C₁₅H₂₂N+

SMILES:

[NH+](C)(C)C/1CCCC\C\1=C/c1ccccc1

InChI:

InChI=1/C15H21N/c1-16(2)15-11-7-6-10-14(15)12-13-8-4-3-5-9-13/h3-5,8-9,12,15H,6-7,10-11H2,1-2H3/p+1/b14-12+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4865 kcal/mol

Physical Properties
Molecular Weight: 216.348 g/mol	logS: -2.69687	SlogP: 2.1571	Reactive groups: 0

Topological Properties
Globularity: 0.161283	Sterimol/B1: 2.65623	Sterimol/B2: 2.70916	Sterimol/B3: 4.42525
Sterimol/B4: 6.69892	Sterimol/L: 13.319

Surface and Volume Properties
Accessible surface: 460.88	Positive charged surface: 363.256	Negative charged surface: 97.6236	Volume: 249.875
Hydrophobic surface: 411.338	Hydrophilic surface: 49.542

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:

MMs03465476
PUBCHEM-ZINC05965178