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MMsINC code: MMs01653940

Type: Ionized
Formula: C₁₅H₁₉Cl₂N₂O₂+

SMILES:

Clc1cc(Cl)ccc1CCNC(=O)C[NH+]1CCC(=O)CC1

InChI:

InChI=1/C15H18Cl2N2O2/c16-12-2-1-11(14(17)9-12)3-6-18-15(21)10-19-7-4-13(20)5-8-19/h1-2,9H,3-8,10H2,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0307 kcal/mol

Physical Properties
Molecular Weight: 330.235 g/mol	logS: -3.17859	SlogP: 0.89987	Reactive groups: 0

Topological Properties
Globularity: 0.0592992	Sterimol/B1: 2.48776	Sterimol/B2: 3.59329	Sterimol/B3: 4.24072
Sterimol/B4: 4.54955	Sterimol/L: 18.1203

Surface and Volume Properties
Accessible surface: 570.383	Positive charged surface: 323.82	Negative charged surface: 246.563	Volume: 303.125
Hydrophobic surface: 462.491	Hydrophilic surface: 107.892

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:

MMs01653939
ENAMINE-ZINC06084052