MMsINC Database Search


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MMsINC code: MMs02241738

Type: Neutral
Formula: C₁₄H₂₂N+

SMILES:

[NH+]1(Cc2ccccc2)C(CCCC1C)C

InChI:

InChI=1/C14H21N/c1-12-7-6-8-13(2)15(12)11-14-9-4-3-5-10-14/h3-5,9-10,12-13H,6-8,11H2,1-2H3/p+1/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3735 kcal/mol

Physical Properties
Molecular Weight: 204.337 g/mol	logS: -2.64051	SlogP: 2.2988	Reactive groups: 0

Topological Properties
Globularity: 0.208561	Sterimol/B1: 1.99406	Sterimol/B2: 2.81028	Sterimol/B3: 4.39212
Sterimol/B4: 6.87572	Sterimol/L: 12.4617

Surface and Volume Properties
Accessible surface: 437.224	Positive charged surface: 307.965	Negative charged surface: 129.259	Volume: 238.75
Hydrophobic surface: 397.968	Hydrophilic surface: 39.256

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

MMs02241739
NCID-ZINC01585348