MMsINC Database Search


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MMsINC code: MMs02241896

Type: Neutral
Formula: C₁₇H₁₆ClN₂+

SMILES:

Clc1nc2c(cc1C[n+]1cc(C)c(cc1)C)cccc2

InChI:

InChI=1/C17H16ClN2/c1-12-7-8-20(10-13(12)2)11-15-9-14-5-3-4-6-16(14)19-17(15)18/h3-10H,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.879 kcal/mol

Physical Properties
Molecular Weight: 283.782 g/mol	logS: -4.03274	SlogP: 4.10724	Reactive groups: 0

Topological Properties
Globularity: 0.120815	Sterimol/B1: 2.30142	Sterimol/B2: 4.33488	Sterimol/B3: 5.49014
Sterimol/B4: 5.58787	Sterimol/L: 14.7694

Surface and Volume Properties
Accessible surface: 516.211	Positive charged surface: 288.854	Negative charged surface: 221.32	Volume: 275
Hydrophobic surface: 459.086	Hydrophilic surface: 57.125

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.