MMsINC Database Search


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MMsINC code: MMs00775006

Type: Neutral
Formula: C₁₄H₂₀Cl₂N₂

SMILES:

Clc1cccc(Cl)c1CNCC1N(CCC1)CC

InChI:

InChI=1/C14H20Cl2N2/c1-2-18-8-4-5-11(18)9-17-10-12-13(15)6-3-7-14(12)16/h3,6-7,11,17H,2,4-5,8-10H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5502 kcal/mol

Physical Properties
Molecular Weight: 287.234 g/mol	logS: -3.37144	SlogP: 3.8337	Reactive groups: 0

Topological Properties
Globularity: 0.0763608	Sterimol/B1: 2.89706	Sterimol/B2: 3.76095	Sterimol/B3: 3.83691
Sterimol/B4: 6.33328	Sterimol/L: 15.1241

Surface and Volume Properties
Accessible surface: 525.185	Positive charged surface: 318.253	Negative charged surface: 206.932	Volume: 278.25
Hydrophobic surface: 489.14	Hydrophilic surface: 36.045

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00775008
CHEMBRIDGE-ZINC04657661