MMsINC Database Search


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MMsINC code: MMs02241736

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.374 kcal/mol

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

Topological Properties
Globularity: 0.20845	Sterimol/B1: 1.99559	Sterimol/B2: 2.80704	Sterimol/B3: 4.38978
Sterimol/B4: 6.87498	Sterimol/L: 12.4608

Surface and Volume Properties
Accessible surface: 436.63	Positive charged surface: 309.321	Negative charged surface: 127.309	Volume: 238.5
Hydrophobic surface: 398.369	Hydrophilic surface: 38.261

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

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Ions/Tautomers related molecules

MMs02241737
NCID-ZINC01585347