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MMsINC code: MMs01377657

Type: Ionized
Formula: C₁₉H₂₃Cl₂N₂O₂+

SMILES:

Clc1c(cccc1Cl)C[NH+](C(C(=O)NCc1ccc(OC)cc1)C)C

InChI:

InChI=1/C19H22Cl2N2O2/c1-13(23(2)12-15-5-4-6-17(20)18(15)21)19(24)22-11-14-7-9-16(25-3)10-8-14/h4-10,13H,11-12H2,1-3H3,(H,22,24)/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5188 kcal/mol

Physical Properties
Molecular Weight: 382.311 g/mol	logS: -5.01858	SlogP: 3.2544	Reactive groups: 0

Topological Properties
Globularity: 0.053308	Sterimol/B1: 2.23988	Sterimol/B2: 2.60051	Sterimol/B3: 5.21331
Sterimol/B4: 5.99288	Sterimol/L: 20.7751

Surface and Volume Properties
Accessible surface: 656.166	Positive charged surface: 395.612	Negative charged surface: 260.554	Volume: 363.5
Hydrophobic surface: 571.891	Hydrophilic surface: 84.275

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

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:

MMs01377656
ENAMINE-ZINC03332534