MMsINC Database Search


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MMsINC code: MMs02440484

Type: Neutral
Formula: C₁₁H₁₆N+

SMILES:

[NH+]1(CCC1C)Cc1ccccc1

InChI:

InChI=1/C11H15N/c1-10-7-8-12(10)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6909 kcal/mol

Physical Properties
Molecular Weight: 162.256 g/mol	logS: -1.90976	SlogP: 1.1301	Reactive groups: 0

Topological Properties
Globularity: 0.103966	Sterimol/B1: 2.44414	Sterimol/B2: 3.08593	Sterimol/B3: 3.30051
Sterimol/B4: 4.89781	Sterimol/L: 12.2558

Surface and Volume Properties
Accessible surface: 388.209	Positive charged surface: 194.853	Negative charged surface: 99.0516	Volume: 189.25
Hydrophobic surface: 347.284	Hydrophilic surface: 40.925

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:

Ions/Tautomers related molecules

MMs02440485
NCID-ZINC05104136