MMsINC Database Search


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MMsINC code: MMs03542389

Type: Ionized
Formula: C₁₇H₂₄N+

SMILES:

[NH+]1(CCCCC12CCCC=C2)Cc1ccccc1

InChI:

InChI=1/C17H23N/c1-3-9-16(10-4-1)15-18-14-8-7-13-17(18)11-5-2-6-12-17/h1,3-5,9-11H,2,6-8,12-15H2/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.9689 kcal/mol

Physical Properties
Molecular Weight: 242.386 g/mol	logS: -3.23966	SlogP: 3.0007	Reactive groups: 0

Topological Properties
Globularity: 0.1909	Sterimol/B1: 3.08949	Sterimol/B2: 3.76013	Sterimol/B3: 4.51263
Sterimol/B4: 6.19931	Sterimol/L: 13.277

Surface and Volume Properties
Accessible surface: 482.72	Positive charged surface: 349.432	Negative charged surface: 133.288	Volume: 277.125
Hydrophobic surface: 455.787	Hydrophilic surface: 26.933

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:

MMs03542388
PUBCHEM-ZINC06096290