MMsINC Database Search


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MMsINC code: MMs00378091

Type: Ionized
Formula: C₂₀H₂₄FN₆+

SMILES:

Fc1ccc(cc1)C(N1CC[NH+](CC1)C)c1nnnn1Cc1ccccc1

InChI:

InChI=1/C20H23FN6/c1-25-11-13-26(14-12-25)19(17-7-9-18(21)10-8-17)20-22-23-24-27(20)15-16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1963 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -2.78586	SlogP: 1.1421	Reactive groups: 0

Topological Properties
Globularity: 0.285139	Sterimol/B1: 2.08686	Sterimol/B2: 4.58283	Sterimol/B3: 5.41798
Sterimol/B4: 10.0151	Sterimol/L: 13.9575

Surface and Volume Properties
Accessible surface: 605.111	Positive charged surface: 387.217	Negative charged surface: 184.909	Volume: 363.25
Hydrophobic surface: 517.169	Hydrophilic surface: 87.942

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00378089
ASINEX-ZINC04847848