MMsINC Database Search


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MMsINC code: MMs03483906

Type: Ionized
Formula: C₁₈H₁₇ClN+

SMILES:

Clc1ccccc1C[NH2+]Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C18H16ClN/c19-18-11-4-2-7-16(18)13-20-12-15-9-5-8-14-6-1-3-10-17(14)15/h1-11,20H,12-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2496 kcal/mol

Physical Properties
Molecular Weight: 282.794 g/mol	logS: -5.48106	SlogP: 4.2896	Reactive groups: 0

Topological Properties
Globularity: 0.0961559	Sterimol/B1: 2.48164	Sterimol/B2: 3.16671	Sterimol/B3: 3.80413
Sterimol/B4: 7.14457	Sterimol/L: 14.2964

Surface and Volume Properties
Accessible surface: 515.491	Positive charged surface: 281.08	Negative charged surface: 224.723	Volume: 287.875
Hydrophobic surface: 489.089	Hydrophilic surface: 26.402

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

search links for this molecule:

Parent related molecule:

MMs03483905
PUBCHEM-ZINC06000249