MMsINC Database Search


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MMsINC code: MMs02221062

Type: Neutral
Formula: C₁₈H₂₁Cl₂N

SMILES:

ClC(CN(CC(Cl)C)c1ccc(cc1)-c1ccccc1)C

InChI:

InChI=1/C18H21Cl2N/c1-14(19)12-21(13-15(2)20)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11,14-15H,12-13H2,1-2H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.928 kcal/mol

Physical Properties
Molecular Weight: 322.279 g/mol	logS: -5.92365	SlogP: 6.2544	Reactive groups: 0

Topological Properties
Globularity: 0.0423055	Sterimol/B1: 2.13729	Sterimol/B2: 3.22515	Sterimol/B3: 3.82092
Sterimol/B4: 8.83292	Sterimol/L: 15.1742

Surface and Volume Properties
Accessible surface: 558.479	Positive charged surface: 293.779	Negative charged surface: 254.343	Volume: 317.5
Hydrophobic surface: 422.115	Hydrophilic surface: 136.364

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.