MMsINC Database Search


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MMsINC code: MMs02643994

Type: Ionized
Formula: C₁₇H₁₉Cl₂N₂+

SMILES:

Clc1ccccc1C[NH+]1CCN(CC1)c1ccccc1Cl

InChI:

InChI=1/C17H18Cl2N2/c18-15-6-2-1-5-14(15)13-20-9-11-21(12-10-20)17-8-4-3-7-16(17)19/h1-8H,9-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9777 kcal/mol

Physical Properties
Molecular Weight: 322.259 g/mol	logS: -4.57111	SlogP: 3.1649	Reactive groups: 0

Topological Properties
Globularity: 0.096528	Sterimol/B1: 2.44561	Sterimol/B2: 3.41957	Sterimol/B3: 4.90101
Sterimol/B4: 6.06015	Sterimol/L: 16.4003

Surface and Volume Properties
Accessible surface: 544.649	Positive charged surface: 312.203	Negative charged surface: 232.446	Volume: 309
Hydrophobic surface: 519.597	Hydrophilic surface: 25.052

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

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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Parent related molecule:

MMs02643993
PUBCHEM-ZINC00238808