MMsINC Database Search


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MMsINC code: MMs02336381

Type: Neutral
Formula: C₁₅H₂₂Cl₄N₂

SMILES:

Clc1ccc(cc1)C(NCCCN(CC)CC)C(Cl)(Cl)Cl

InChI:

InChI=1/C15H22Cl4N2/c1-3-21(4-2)11-5-10-20-14(15(17,18)19)12-6-8-13(16)9-7-12/h6-9,14,20H,3-5,10-11H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7367 kcal/mol

Physical Properties
Molecular Weight: 372.167 g/mol	logS: -5.02151	SlogP: 5.5882	Reactive groups: 0

Topological Properties
Globularity: 0.126561	Sterimol/B1: 2.80345	Sterimol/B2: 4.01834	Sterimol/B3: 6.26998
Sterimol/B4: 7.02886	Sterimol/L: 14.8421

Surface and Volume Properties
Accessible surface: 613.927	Positive charged surface: 303.372	Negative charged surface: 310.555	Volume: 338
Hydrophobic surface: 412.745	Hydrophilic surface: 201.182

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02336383
NCID-ZINC01708587