MMsINC Database Search


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MMsINC code: MMs03044667

Type: Neutral
Formula: C₁₄H₂₀Cl₂N₂

SMILES:

Clc1c(cccc1Cl)C(N1CCCNCC1)CC

InChI:

InChI=1/C14H20Cl2N2/c1-2-13(18-9-4-7-17-8-10-18)11-5-3-6-12(15)14(11)16/h3,5-6,13,17H,2,4,7-10H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6962 kcal/mol

Physical Properties
Molecular Weight: 287.234 g/mol	logS: -3.37144	SlogP: 3.8353	Reactive groups: 0

Topological Properties
Globularity: 0.324472	Sterimol/B1: 2.49098	Sterimol/B2: 4.12757	Sterimol/B3: 5.03645
Sterimol/B4: 7.94788	Sterimol/L: 12.0792

Surface and Volume Properties
Accessible surface: 473.409	Positive charged surface: 287.478	Negative charged surface: 185.931	Volume: 270
Hydrophobic surface: 429.601	Hydrophilic surface: 43.808

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

MMs03044668
PUBCHEM-ZINC03692955