MMsINC Database Search


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MMsINC code: MMs00272908

Type: Neutral
Formula: C₁₄H₂₂N+

SMILES:

[NH+](CC1(CCCC1)c1ccccc1)(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3171 kcal/mol

Physical Properties
Molecular Weight: 204.337 g/mol	logS: -2.62535	SlogP: 1.6429	Reactive groups: 0

Topological Properties
Globularity: 0.315674	Sterimol/B1: 2.31705	Sterimol/B2: 2.73251	Sterimol/B3: 4.69576
Sterimol/B4: 7.4263	Sterimol/L: 11.2413

Surface and Volume Properties
Accessible surface: 435.53	Positive charged surface: 341.697	Negative charged surface: 93.833	Volume: 238.5
Hydrophobic surface: 392.509	Hydrophilic surface: 43.021

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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

MMs00272909
ASINEX-ZINC02483478