MMsINC Database Search


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MMsINC code: MMs02315273

Type: Neutral
Formula: C₁₆H₁₉ClN+

SMILES:

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

InChI:

InChI=1/C16H18ClN/c1-18(2)16(14-6-4-3-5-7-14)12-13-8-10-15(17)11-9-13/h3-11,16H,12H2,1-2H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8656 kcal/mol

Physical Properties
Molecular Weight: 260.788 g/mol	logS: -3.7956	SlogP: 2.86377	Reactive groups: 0

Topological Properties
Globularity: 0.227458	Sterimol/B1: 2.99849	Sterimol/B2: 4.11417	Sterimol/B3: 4.28638
Sterimol/B4: 6.48409	Sterimol/L: 13.7297

Surface and Volume Properties
Accessible surface: 498.41	Positive charged surface: 315.606	Negative charged surface: 182.804	Volume: 275.875
Hydrophobic surface: 452.834	Hydrophilic surface: 45.576

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

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

MMs02315274
NCID-ZINC01681335