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MMsINC code: MMs02125437

Type: Ionized
Formula: C₁₉H₂₇Cl₂N₂O+

SMILES:

Clc1cc(ccc1Cl)CC(=O)N(C)C1CCCCC1[NH+]1CCCC1

InChI:

InChI=1/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/p+1/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1336 kcal/mol

Physical Properties
Molecular Weight: 370.344 g/mol	logS: -4.33687	SlogP: 2.98417	Reactive groups: 0

Topological Properties
Globularity: 0.153584	Sterimol/B1: 2.18537	Sterimol/B2: 2.48994	Sterimol/B3: 5.64667
Sterimol/B4: 8.23441	Sterimol/L: 16.0051

Surface and Volume Properties
Accessible surface: 605.841	Positive charged surface: 398.31	Negative charged surface: 207.531	Volume: 356.625
Hydrophobic surface: 587.193	Hydrophilic surface: 18.648

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02125436
LOPAC-ZINC00643032