MMsINC Database Search


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MMsINC code: MMs02354124

Type: Neutral
Formula: C₁₄H₂₂N+

SMILES:

[NH3+]C(C(C)c1ccccc1)CC=C(C)C

InChI:

InChI=1/C14H21N/c1-11(2)9-10-14(15)12(3)13-7-5-4-6-8-13/h4-9,12,14H,10,15H2,1-3H3/p+1/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6845 kcal/mol

Physical Properties
Molecular Weight: 204.337 g/mol	logS: -2.64105	SlogP: 2.7569	Reactive groups: 0

Topological Properties
Globularity: 0.141835	Sterimol/B1: 2.03074	Sterimol/B2: 3.04352	Sterimol/B3: 4.51835
Sterimol/B4: 5.98609	Sterimol/L: 14.2149

Surface and Volume Properties
Accessible surface: 466.374	Positive charged surface: 325.044	Negative charged surface: 141.33	Volume: 244
Hydrophobic surface: 404.702	Hydrophilic surface: 61.672

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

MMs02354125
NCID-ZINC01731216