MMsINC Database Search


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MMsINC code: MMs02302588

Type: Ionized
Formula: C₁₇H₂₄Cl₂N₃O+

SMILES:

ClCC[NH+](CCCNc1c2cc(OC)ccc2ncc1)CCCl

InChI:

InChI=1/C17H23Cl2N3O/c1-23-14-3-4-16-15(13-14)17(5-9-21-16)20-8-2-10-22(11-6-18)12-7-19/h3-5,9,13H,2,6-8,10-12H2,1H3,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3581 kcal/mol

Physical Properties
Molecular Weight: 357.305 g/mol	logS: -3.42609	SlogP: 2.4079	Reactive groups: 1

Topological Properties
Globularity: 0.0588459	Sterimol/B1: 2.54968	Sterimol/B2: 4.1434	Sterimol/B3: 5.18932
Sterimol/B4: 9.2667	Sterimol/L: 17.0892

Surface and Volume Properties
Accessible surface: 648.406	Positive charged surface: 412.795	Negative charged surface: 230.512	Volume: 347
Hydrophobic surface: 452.428	Hydrophilic surface: 195.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02302587
NCID-ZINC01666367