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MMsINC code: MMs00557330

Type: Ionized
Formula: C₁₉H₂₁ClFN₄O₂+

SMILES:

Clc1cc(NC(=O)NC(=O)c2ccccc2F)ccc1N1CC[NH+](CC1)C

InChI:

InChI=1/C19H20ClFN4O2/c1-24-8-10-25(11-9-24)17-7-6-13(12-15(17)20)22-19(27)23-18(26)14-4-2-3-5-16(14)21/h2-7,12H,8-11H2,1H3,(H2,22,23,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8715 kcal/mol

Physical Properties
Molecular Weight: 391.854 g/mol	logS: -4.56242	SlogP: 1.7757	Reactive groups: 0

Topological Properties
Globularity: 0.0323259	Sterimol/B1: 3.24283	Sterimol/B2: 3.6432	Sterimol/B3: 4.01043
Sterimol/B4: 4.95203	Sterimol/L: 21.1775

Surface and Volume Properties
Accessible surface: 650.753	Positive charged surface: 411.32	Negative charged surface: 239.432	Volume: 356
Hydrophobic surface: 497.618	Hydrophilic surface: 153.135

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00557329
CHEMBLOCK-ZINC04571374