MMsINC Database Search


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MMsINC code: MMs02241849

Type: Neutral
Formula: C₁₄H₁₉Cl₃N+

SMILES:

ClC(Cl)(Cl)C[NH+]1CCCCC1Cc1ccccc1

InChI:

InChI=1/C14H18Cl3N/c15-14(16,17)11-18-9-5-4-8-13(18)10-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6147 kcal/mol

Physical Properties
Molecular Weight: 307.672 g/mol	logS: -4.45532	SlogP: 3.45657	Reactive groups: 0

Topological Properties
Globularity: 0.154692	Sterimol/B1: 3.422	Sterimol/B2: 4.4319	Sterimol/B3: 5.2423
Sterimol/B4: 6.04683	Sterimol/L: 13.9403

Surface and Volume Properties
Accessible surface: 509.368	Positive charged surface: 253.813	Negative charged surface: 255.555	Volume: 286
Hydrophobic surface: 346.051	Hydrophilic surface: 163.317

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

MMs02241850
NCID-ZINC01585490