MMsINC Database Search


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MMsINC code: MMs02518923

Type: Neutral
Formula: C₁₆H₂₂Cl₂N₂

SMILES:

Clc1cc2CC(NCCN3CCCC3)CCc2cc1Cl

InChI:

InChI=1/C16H22Cl2N2/c17-15-10-12-3-4-14(9-13(12)11-16(15)18)19-5-8-20-6-1-2-7-20/h10-11,14,19H,1-9H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.861 kcal/mol

Physical Properties
Molecular Weight: 313.272 g/mol	logS: -3.49134	SlogP: 3.53604	Reactive groups: 0

Topological Properties
Globularity: 0.0356058	Sterimol/B1: 2.44432	Sterimol/B2: 3.71111	Sterimol/B3: 4.4025
Sterimol/B4: 5.94454	Sterimol/L: 17.6979

Surface and Volume Properties
Accessible surface: 565.119	Positive charged surface: 359.485	Negative charged surface: 205.634	Volume: 299.125
Hydrophobic surface: 546.55	Hydrophilic surface: 18.569

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

MMs02518924
NCID-ZINC06040614