MMsINC Database Search


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MMsINC code: MMs00778810

Type: Neutral
Formula: C₁₈H₂₉ClN₂+2

SMILES:

Clc1ccccc1C[NH+]1CCC([NH+]2CCCCCC2)CC1

InChI:

InChI=1/C18H27ClN2/c19-18-8-4-3-7-16(18)15-20-13-9-17(10-14-20)21-11-5-1-2-6-12-21/h3-4,7-8,17H,1-2,5-6,9-15H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1949 kcal/mol

Physical Properties
Molecular Weight: 308.897 g/mol	logS: -3.34803	SlogP: 1.6126	Reactive groups: 0

Topological Properties
Globularity: 0.080806	Sterimol/B1: 2.96281	Sterimol/B2: 3.10268	Sterimol/B3: 4.70488
Sterimol/B4: 5.67409	Sterimol/L: 16.8241

Surface and Volume Properties
Accessible surface: 562.557	Positive charged surface: 411.221	Negative charged surface: 151.336	Volume: 325.5
Hydrophobic surface: 529.552	Hydrophilic surface: 33.005

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00778811
CHEMBRIDGE-ZINC04703434