MMsINC Database Search


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MMsINC code: MMs00332935

Type: Ionized
Formula: C₂₁H₂₅FN₅O+

SMILES:

Fc1ccccc1C1(O)CC[NH+](CC1)Cc1nnnn1CCc1ccccc1

InChI:

InChI=1/C21H24FN5O/c22-19-9-5-4-8-18(19)21(28)11-14-26(15-12-21)16-20-23-24-25-27(20)13-10-17-6-2-1-3-7-17/h1-9,28H,10-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7996 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -3.15044	SlogP: 1.96567	Reactive groups: 0

Topological Properties
Globularity: 0.0923128	Sterimol/B1: 2.48161	Sterimol/B2: 3.59231	Sterimol/B3: 4.36081
Sterimol/B4: 8.94015	Sterimol/L: 17.469

Surface and Volume Properties
Accessible surface: 650.347	Positive charged surface: 383.716	Negative charged surface: 232.98	Volume: 371.75
Hydrophobic surface: 565.875	Hydrophilic surface: 84.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs00332934
ASINEX-ZINC04400185