MMsINC Database Search


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MMsINC code: MMs02326280

Type: Neutral
Formula: C₁₂H₁₆N+

SMILES:

[NH3+]C1CC=CCC1c1ccccc1

InChI:

InChI=1/C12H15N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-7,11-12H,8-9,13H2/p+1/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.119 kcal/mol

Physical Properties
Molecular Weight: 174.267 g/mol	logS: -1.37994	SlogP: 1.7307	Reactive groups: 0

Topological Properties
Globularity: 0.186266	Sterimol/B1: 3.55152	Sterimol/B2: 3.95284	Sterimol/B3: 3.9875
Sterimol/B4: 4.3221	Sterimol/L: 12.2552

Surface and Volume Properties
Accessible surface: 392.559	Positive charged surface: 275.662	Negative charged surface: 116.897	Volume: 196.25
Hydrophobic surface: 305.014	Hydrophilic surface: 87.545

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

MMs02326281
NCID-ZINC01695256