MMsINC Database Search


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MMsINC code: MMs02649347

Type: Neutral
Formula: C₁₃H₁₈Cl₂N₂

SMILES:

Clc1cccc(Cl)c1CN1CCCN(CC1)C

InChI:

InChI=1/C13H18Cl2N2/c1-16-6-3-7-17(9-8-16)10-11-12(14)4-2-5-13(11)15/h2,4-5H,3,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5884 kcal/mol

Physical Properties
Molecular Weight: 273.207 g/mol	logS: -2.97341	SlogP: 3.3973	Reactive groups: 0

Topological Properties
Globularity: 0.191718	Sterimol/B1: 2.29086	Sterimol/B2: 3.44821	Sterimol/B3: 5.01045
Sterimol/B4: 6.02211	Sterimol/L: 12.7978

Surface and Volume Properties
Accessible surface: 459.444	Positive charged surface: 297.625	Negative charged surface: 161.818	Volume: 254.625
Hydrophobic surface: 452.882	Hydrophilic surface: 6.562

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

MMs02649348
PUBCHEM-ZINC00278112