MMsINC Database Search


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MMsINC code: MMs02354122

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6293 kcal/mol

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

Topological Properties
Globularity: 0.181782	Sterimol/B1: 2.49114	Sterimol/B2: 2.50469	Sterimol/B3: 4.57602
Sterimol/B4: 7.04075	Sterimol/L: 12.0998

Surface and Volume Properties
Accessible surface: 463.449	Positive charged surface: 327.403	Negative charged surface: 136.046	Volume: 244.25
Hydrophobic surface: 384.669	Hydrophilic surface: 78.78

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

MMs02354123
NCID-ZINC01731215