MMsINC Database Search


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MMsINC code: MMs03349166

Type: Ionized
Formula: C₁₇H₁₈Cl₂N+

SMILES:

Clc1ccc(cc1)C(=CC[NH+](C)C)c1ccc(Cl)cc1

InChI:

InChI=1/C17H17Cl2N/c1-20(2)12-11-17(13-3-7-15(18)8-4-13)14-5-9-16(19)10-6-14/h3-11H,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4783 kcal/mol

Physical Properties
Molecular Weight: 307.244 g/mol	logS: -4.98383	SlogP: 3.38689	Reactive groups: 0

Topological Properties
Globularity: 0.172122	Sterimol/B1: 2.37972	Sterimol/B2: 3.29264	Sterimol/B3: 4.48749
Sterimol/B4: 9.43565	Sterimol/L: 14.5098

Surface and Volume Properties
Accessible surface: 547.695	Positive charged surface: 307.342	Negative charged surface: 240.353	Volume: 302.75
Hydrophobic surface: 496.256	Hydrophilic surface: 51.439

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:

MMs03349165
PUBCHEM-ZINC05688778