MMsINC Database Search


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MMsINC code: MMs01120840

Type: Ionized
Formula: C₁₈H₁₉FN₃O+

SMILES:

Fc1ccc(N2C(=Nc3c(cccc3)C2=O)C([NH2+]C)CC)cc1

InChI:

InChI=1/C18H18FN3O/c1-3-15(20-2)17-21-16-7-5-4-6-14(16)18(23)22(17)13-10-8-12(19)9-11-13/h4-11,15,20H,3H2,1-2H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1914 kcal/mol

Physical Properties
Molecular Weight: 312.368 g/mol	logS: -4.47583	SlogP: 2.4879	Reactive groups: 0

Topological Properties
Globularity: 0.179026	Sterimol/B1: 2.52789	Sterimol/B2: 3.54158	Sterimol/B3: 5.60066
Sterimol/B4: 7.45329	Sterimol/L: 13.8135

Surface and Volume Properties
Accessible surface: 543.651	Positive charged surface: 343.87	Negative charged surface: 199.781	Volume: 305.5
Hydrophobic surface: 452.761	Hydrophilic surface: 90.89

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01120839
COMGENEX-ZINC00250850