MMsINC Database Search


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MMsINC code: MMs02319619

Type: Neutral
Formula: C₁₅H₁₇ClN+

SMILES:

Clc1ccc([N+](Cc2ccccc2)(C)C)cc1

InChI:

InChI=1/C15H17ClN/c1-17(2,12-13-6-4-3-5-7-13)15-10-8-14(16)9-11-15/h3-11H,12H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3585 kcal/mol

Physical Properties
Molecular Weight: 246.761 g/mol	logS: -3.6841	SlogP: 4.3735	Reactive groups: 0

Topological Properties
Globularity: 0.14499	Sterimol/B1: 2.44485	Sterimol/B2: 2.47576	Sterimol/B3: 4.79812
Sterimol/B4: 5.16173	Sterimol/L: 15.3127

Surface and Volume Properties
Accessible surface: 457.899	Positive charged surface: 260.797	Negative charged surface: 197.102	Volume: 248.25
Hydrophobic surface: 425.435	Hydrophilic surface: 32.464

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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Ions/Tautomers related molecules: no related molecules available.