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MMsINC code: MMs02643937

Type: Neutral
Formula: C₁₂H₁₆Cl₂N₂

SMILES:

Clc1c(cccc1Cl)CN1CCN(CC1)C

InChI:

InChI=1/C12H16Cl2N2/c1-15-5-7-16(8-6-15)9-10-3-2-4-11(13)12(10)14/h2-4H,5-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.553 kcal/mol

Physical Properties
Molecular Weight: 259.18 g/mol	logS: -2.77164	SlogP: 3.0072	Reactive groups: 0

Topological Properties
Globularity: 0.154683	Sterimol/B1: 2.81332	Sterimol/B2: 4.16053	Sterimol/B3: 4.38604
Sterimol/B4: 5.14122	Sterimol/L: 13.199

Surface and Volume Properties
Accessible surface: 454.916	Positive charged surface: 299.759	Negative charged surface: 155.157	Volume: 240.875
Hydrophobic surface: 446.26	Hydrophilic surface: 8.656

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

MMs02643938
PUBCHEM-ZINC00238509