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MMsINC code: MMs01136867

Type: Ionized
Formula: C₂₀H₂₁ClFN₄O+

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NCC[NH+](C)C)-c1ccc(F)cc1

InChI:

InChI=1/C20H20ClFN4O/c1-25(2)12-11-23-20(27)19-13-18(16-5-3-4-6-17(16)21)24-26(19)15-9-7-14(22)8-10-15/h3-10,13H,11-12H2,1-2H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4035 kcal/mol

Physical Properties
Molecular Weight: 387.866 g/mol	logS: -5.13579	SlogP: 2.2061	Reactive groups: 0

Topological Properties
Globularity: 0.0853129	Sterimol/B1: 2.18168	Sterimol/B2: 4.03257	Sterimol/B3: 6.47374
Sterimol/B4: 9.38176	Sterimol/L: 16.9264

Surface and Volume Properties
Accessible surface: 670.377	Positive charged surface: 405.701	Negative charged surface: 264.676	Volume: 367.25
Hydrophobic surface: 565.281	Hydrophilic surface: 105.096

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01136866
COMGENEX-ZINC04407807