MMsINC Database Search


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MMsINC code: MMs00385470

Type: Ionized
Formula: C₂₀H₂₂FN₆O₂+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)Cc1nnnn1Cc1cc2OCOc2cc1

InChI:

InChI=1/C20H21FN6O2/c21-16-3-1-2-4-17(16)26-9-7-25(8-10-26)13-20-22-23-24-27(20)12-15-5-6-18-19(11-15)29-14-28-18/h1-6,11H,7-10,12-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.428 kcal/mol

Physical Properties
Molecular Weight: 397.434 g/mol	logS: -2.79692	SlogP: 1.0271	Reactive groups: 0

Topological Properties
Globularity: 0.120319	Sterimol/B1: 3.56701	Sterimol/B2: 4.59901	Sterimol/B3: 5.69648
Sterimol/B4: 6.69292	Sterimol/L: 15.789

Surface and Volume Properties
Accessible surface: 590.407	Positive charged surface: 368.85	Negative charged surface: 188.233	Volume: 366.625
Hydrophobic surface: 469.315	Hydrophilic surface: 121.092

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

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Parent related molecule:

MMs00385469
ASINEX-ZINC04856751