MMsINC Database Search


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MMsINC code: MMs02327295

Type: Neutral
Formula: C₁₈H₂₂ClN₂+

SMILES:

Clc1ccc(cc1)C(CC[NH+]1CCCC1)c1ncccc1

InChI:

InChI=1/C18H21ClN2/c19-16-8-6-15(7-9-16)17(18-5-1-2-11-20-18)10-14-21-12-3-4-13-21/h1-2,5-9,11,17H,3-4,10,12-14H2/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6595 kcal/mol

Physical Properties
Molecular Weight: 301.841 g/mol	logS: -3.31909	SlogP: 2.9357	Reactive groups: 0

Topological Properties
Globularity: 0.108866	Sterimol/B1: 2.37662	Sterimol/B2: 3.49184	Sterimol/B3: 4.86765
Sterimol/B4: 8.83794	Sterimol/L: 15.4114

Surface and Volume Properties
Accessible surface: 565.491	Positive charged surface: 370.834	Negative charged surface: 194.656	Volume: 311.5
Hydrophobic surface: 531.773	Hydrophilic surface: 33.718

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

MMs02327296
NCID-ZINC01696549