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MMsINC code: MMs01267992

Type: Ionized
Formula: C₁₉H₂₂Cl₂FN₂O₂+

SMILES:

Clc1ccc(Cl)cc1OCC(O)C[NH+]1CCN(CC1)c1ccccc1F

InChI:

InChI=1/C19H21Cl2FN2O2/c20-14-5-6-16(21)19(11-14)26-13-15(25)12-23-7-9-24(10-8-23)18-4-2-1-3-17(18)22/h1-6,11,15,25H,7-10,12-13H2/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.37 kcal/mol

Physical Properties
Molecular Weight: 400.301 g/mol	logS: -4.74037	SlogP: 2.2773	Reactive groups: 0

Topological Properties
Globularity: 0.0427925	Sterimol/B1: 2.96044	Sterimol/B2: 3.84083	Sterimol/B3: 4.21356
Sterimol/B4: 5.17439	Sterimol/L: 20.8423

Surface and Volume Properties
Accessible surface: 659.928	Positive charged surface: 378.777	Negative charged surface: 281.151	Volume: 362.25
Hydrophobic surface: 600.524	Hydrophilic surface: 59.404

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:

MMs01267991
ENAMINE-ZINC02639315