MMsINC Database Search


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MMsINC code: MMs01649018

Type: Ionized
Formula: C₁₇H₁₇Cl₂N₂O+

SMILES:

Clc1ccc(Cl)cc1NC(=O)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C17H16Cl2N2O/c18-14-5-6-15(19)16(9-14)20-17(22)11-21-8-7-12-3-1-2-4-13(12)10-21/h1-6,9H,7-8,10-11H2,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5362 kcal/mol

Physical Properties
Molecular Weight: 336.242 g/mol	logS: -4.88082	SlogP: 2.83947	Reactive groups: 0

Topological Properties
Globularity: 0.0630488	Sterimol/B1: 3.25978	Sterimol/B2: 4.01257	Sterimol/B3: 4.29579
Sterimol/B4: 5.93248	Sterimol/L: 16.7567

Surface and Volume Properties
Accessible surface: 569.704	Positive charged surface: 292.94	Negative charged surface: 276.764	Volume: 307.625
Hydrophobic surface: 520.705	Hydrophilic surface: 48.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs01649017
ENAMINE-ZINC05966134