MMsINC Database Search


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MMsINC code: MMs02371388

Type: Neutral
Formula: C₁₆H₁₈Cl₂N+

SMILES:

Clc1ccc(cc1)C(Cc1ccc(Cl)cc1)C([NH3+])C

InChI:

InChI=1/C16H17Cl2N/c1-11(19)16(13-4-8-15(18)9-5-13)10-12-2-6-14(17)7-3-12/h2-9,11,16H,10,19H2,1H3/p+1/t11-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.862 kcal/mol

Physical Properties
Molecular Weight: 295.233 g/mol	logS: -4.5866	SlogP: 3.95007	Reactive groups: 0

Topological Properties
Globularity: 0.221332	Sterimol/B1: 2.051	Sterimol/B2: 3.32923	Sterimol/B3: 3.95022
Sterimol/B4: 9.84587	Sterimol/L: 13.4941

Surface and Volume Properties
Accessible surface: 519.284	Positive charged surface: 272.487	Negative charged surface: 246.798	Volume: 286.25
Hydrophobic surface: 447.57	Hydrophilic surface: 71.714

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

MMs02371389
NCID-ZINC01848510