MMsINC Database Search


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MMsINC code: MMs00712480

Type: Neutral
Formula: C₁₅H₁₆Cl₂N+

SMILES:

Clc1cc(Cl)ccc1C([NH2+]Cc1ccccc1)C

InChI:

InChI=1/C15H15Cl2N/c1-11(14-8-7-13(16)9-15(14)17)18-10-12-5-3-2-4-6-12/h2-9,11,18H,10H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1019 kcal/mol

Physical Properties
Molecular Weight: 281.206 g/mol	logS: -4.66468	SlogP: 4.1799	Reactive groups: 0

Topological Properties
Globularity: 0.120242	Sterimol/B1: 2.05536	Sterimol/B2: 3.33926	Sterimol/B3: 4.27114
Sterimol/B4: 7.06643	Sterimol/L: 14.8056

Surface and Volume Properties
Accessible surface: 504.156	Positive charged surface: 242.957	Negative charged surface: 261.2	Volume: 272.75
Hydrophobic surface: 470.942	Hydrophilic surface: 33.214

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

MMs00712481
CHEMBRIDGE-ZINC02575968