MMsINC Database Search


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MMsINC code: MMs00407437

Type: Ionized
Formula: C₁₇H₁₅ClFN₂O+

SMILES:

Clc1cc(ccc1F)-c1oc(cc1)C[NH2+]Cc1ncccc1

InChI:

InChI=1/C17H14ClFN2O/c18-15-9-12(4-6-16(15)19)17-7-5-14(22-17)11-20-10-13-3-1-2-8-21-13/h1-9,20H,10-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5719 kcal/mol

Physical Properties
Molecular Weight: 317.771 g/mol	logS: -4.93969	SlogP: 3.9305	Reactive groups: 0

Topological Properties
Globularity: 0.0895387	Sterimol/B1: 3.18963	Sterimol/B2: 3.59176	Sterimol/B3: 3.98311
Sterimol/B4: 6.73368	Sterimol/L: 17.1801

Surface and Volume Properties
Accessible surface: 575.391	Positive charged surface: 325.909	Negative charged surface: 249.482	Volume: 294.375
Hydrophobic surface: 540.665	Hydrophilic surface: 34.726

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00407436
ASINEX-ZINC04942972