MMsINC Database Search


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MMsINC code: MMs02861734

Type: Ionized
Formula: C₁₇H₂₀N+

SMILES:

[NH+](C)(C)C1CC(c2c1cccc2)c1ccccc1

InChI:

InChI=1/C17H19N/c1-18(2)17-12-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)17/h3-11,16-17H,12H2,1-2H3/p+1/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1451 kcal/mol

Physical Properties
Molecular Weight: 238.354 g/mol	logS: -3.26004	SlogP: 2.5033	Reactive groups: 0

Topological Properties
Globularity: 0.182973	Sterimol/B1: 2.59253	Sterimol/B2: 3.51518	Sterimol/B3: 5.29666
Sterimol/B4: 7.04892	Sterimol/L: 12.656

Surface and Volume Properties
Accessible surface: 480.956	Positive charged surface: 340.773	Negative charged surface: 140.182	Volume: 266.625
Hydrophobic surface: 434.925	Hydrophilic surface: 46.031

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02861733
PUBCHEM-ZINC02037189