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MMsINC code: MMs01432481

Type: Ionized
Formula: C₁₉H₂₁Cl₂N₂O+

SMILES:

Clc1cc(Cl)ccc1CCNC(=O)C[NH+]1CCc2c(C1)cccc2

InChI:

InChI=1/C19H20Cl2N2O/c20-17-6-5-15(18(21)11-17)7-9-22-19(24)13-23-10-8-14-3-1-2-4-16(14)12-23/h1-6,11H,7-10,12-13H2,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1256 kcal/mol

Physical Properties
Molecular Weight: 364.296 g/mol	logS: -4.88633	SlogP: 2.55964	Reactive groups: 0

Topological Properties
Globularity: 0.055746	Sterimol/B1: 3.05874	Sterimol/B2: 3.58455	Sterimol/B3: 4.40383
Sterimol/B4: 7.08388	Sterimol/L: 18.8513

Surface and Volume Properties
Accessible surface: 626.738	Positive charged surface: 354.902	Negative charged surface: 271.836	Volume: 345.5
Hydrophobic surface: 563.94	Hydrophilic surface: 62.798

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

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Parent related molecule:

MMs01432480
ENAMINE-ZINC03422085