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MMsINC code: MMs00098095

Type: Ionized
Formula: C₁₈H₂₃FN₃O₃+

SMILES:

Fc1cc(ccc1)C1N(CCN2CC[NH2+]CC2)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C18H22FN3O3/c1-12(23)15-16(13-3-2-4-14(19)11-13)22(18(25)17(15)24)10-9-21-7-5-20-6-8-21/h2-4,11,15-16,20H,5-10H2,1H3/p+1/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9881 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -2.08466	SlogP: -0.5422	Reactive groups: 0

Topological Properties
Globularity: 0.131962	Sterimol/B1: 2.46995	Sterimol/B2: 3.14178	Sterimol/B3: 4.79199
Sterimol/B4: 8.84391	Sterimol/L: 15.2167

Surface and Volume Properties
Accessible surface: 597.051	Positive charged surface: 397.687	Negative charged surface: 199.364	Volume: 329.5
Hydrophobic surface: 432.436	Hydrophilic surface: 164.615

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00098089
ASINEX-ZINC00244284