MMsINC Database Search


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MMsINC code: MMs00092950

Type: Ionized
Formula: C₁₈H₂₃FN₃O₃+

SMILES:

Fc1ccccc1C\1N(CCN2CC[NH2+]CC2)C(=O)C(=O)/C/1=C(/O)\C

InChI:

InChI=1/C18H22FN3O3/c1-12(23)15-16(13-4-2-3-5-14(13)19)22(18(25)17(15)24)11-10-21-8-6-20-7-9-21/h2-5,16,20,23H,6-11H2,1H3/p+1/b15-12-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9969 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -2.18632	SlogP: 0.0846	Reactive groups: 1

Topological Properties
Globularity: 0.128391	Sterimol/B1: 2.67196	Sterimol/B2: 5.45802	Sterimol/B3: 5.50596
Sterimol/B4: 5.58681	Sterimol/L: 15.1221

Surface and Volume Properties
Accessible surface: 574.341	Positive charged surface: 391.157	Negative charged surface: 183.185	Volume: 331.75
Hydrophobic surface: 405.835	Hydrophilic surface: 168.506

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

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:

MMs00092944
ASINEX-ZINC00209893