MMsINC Database Search


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MMsINC code: MMs00123788

Type: Neutral
Formula: C₁₇H₁₈ClN₂+

SMILES:

Clc1cc2[n+](CC)c(n(c2cc1)Cc1ccccc1)C

InChI:

InChI=1/C17H18ClN2/c1-3-19-13(2)20(12-14-7-5-4-6-8-14)16-10-9-15(18)11-17(16)19/h4-11H,3,12H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2098 kcal/mol

Physical Properties
Molecular Weight: 285.798 g/mol	logS: -4.3899	SlogP: 4.49162	Reactive groups: 0

Topological Properties
Globularity: 0.12319	Sterimol/B1: 2.8613	Sterimol/B2: 3.42882	Sterimol/B3: 3.67169
Sterimol/B4: 8.10303	Sterimol/L: 13.0398

Surface and Volume Properties
Accessible surface: 514.135	Positive charged surface: 285.294	Negative charged surface: 228.841	Volume: 287.875
Hydrophobic surface: 457.445	Hydrophilic surface: 56.69

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.