MMsINC Database Search


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MMsINC code: MMs00125439

Type: Neutral
Formula: C₁₂H₁₆ClN₂+

SMILES:

Clc1cc2[n+](CC)c(n(c2cc1)CC)C

InChI:

InChI=1/C12H16ClN2/c1-4-14-9(3)15(5-2)12-8-10(13)6-7-11(12)14/h6-8H,4-5H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1373 kcal/mol

Physical Properties
Molecular Weight: 223.727 g/mol	logS: -2.94921	SlogP: 3.46322	Reactive groups: 0

Topological Properties
Globularity: 0.108778	Sterimol/B1: 2.14674	Sterimol/B2: 3.41773	Sterimol/B3: 4.05646
Sterimol/B4: 7.11502	Sterimol/L: 11.3174

Surface and Volume Properties
Accessible surface: 433.753	Positive charged surface: 259.73	Negative charged surface: 174.023	Volume: 224.5
Hydrophobic surface: 355.257	Hydrophilic surface: 78.496

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.