MMsINC Database Search


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MMsINC code: MMs02361348

Type: Neutral
Formula: C₁₆H₁₉ClN+

SMILES:

Clc1ccc(cc1)CC(C([NH3+])C)c1ccccc1

InChI:

InChI=1/C16H18ClN/c1-12(18)16(14-5-3-2-4-6-14)11-13-7-9-15(17)10-8-13/h2-10,12,16H,11,18H2,1H3/p+1/t12-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7395 kcal/mol

Physical Properties
Molecular Weight: 260.788 g/mol	logS: -3.85231	SlogP: 3.29667	Reactive groups: 0

Topological Properties
Globularity: 0.275626	Sterimol/B1: 2.07769	Sterimol/B2: 3.48314	Sterimol/B3: 4.17388
Sterimol/B4: 8.88169	Sterimol/L: 13.2193

Surface and Volume Properties
Accessible surface: 499.191	Positive charged surface: 290.855	Negative charged surface: 208.336	Volume: 270.875
Hydrophobic surface: 430.091	Hydrophilic surface: 69.1

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

MMs02361349
NCID-ZINC01748032