MMsINC Database Search


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MMsINC code: MMs02301480

Type: Neutral
Formula: C₁₉H₂₈N+

SMILES:

[NH+]1(CCCCC1)C(Cc1ccccc1)C1CCC=CC1

InChI:

InChI=1/C19H27N/c1-4-10-17(11-5-1)16-19(18-12-6-2-7-13-18)20-14-8-3-9-15-20/h1-2,4-6,10-11,18-19H,3,7-9,12-16H2/p+1/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6971 kcal/mol

Physical Properties
Molecular Weight: 270.44 g/mol	logS: -3.05761	SlogP: 3.02277	Reactive groups: 0

Topological Properties
Globularity: 0.189355	Sterimol/B1: 2.35772	Sterimol/B2: 3.38876	Sterimol/B3: 4.00272
Sterimol/B4: 8.28563	Sterimol/L: 14.288

Surface and Volume Properties
Accessible surface: 539.613	Positive charged surface: 395.327	Negative charged surface: 144.286	Volume: 311.5
Hydrophobic surface: 497.276	Hydrophilic surface: 42.337

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:

Ions/Tautomers related molecules

MMs02301481
NCID-ZINC01665307