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MMsINC code: MMs00328058

Type: Ionized
Formula: C₁₈H₂₂ClFN₇O+

SMILES:

Clc1cccc(F)c1Cn1nnc2c1nc(nc2NCC[NH+]1CCOCC1)C

InChI:

InChI=1/C18H21ClFN7O/c1-12-22-17(21-5-6-26-7-9-28-10-8-26)16-18(23-12)27(25-24-16)11-13-14(19)3-2-4-15(13)20/h2-4H,5-11H2,1H3,(H,21,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8499 kcal/mol

Physical Properties
Molecular Weight: 406.873 g/mol	logS: -3.78019	SlogP: 0.96392	Reactive groups: 0

Topological Properties
Globularity: 0.066495	Sterimol/B1: 1.97367	Sterimol/B2: 3.58462	Sterimol/B3: 4.96668
Sterimol/B4: 7.46811	Sterimol/L: 18.0886

Surface and Volume Properties
Accessible surface: 655.513	Positive charged surface: 447.712	Negative charged surface: 207.801	Volume: 363.875
Hydrophobic surface: 518.381	Hydrophilic surface: 137.132

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs00328057
ASINEX-ZINC04375101