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ASINEX-ZINC04862348

MMsINC code: MMs00389181

Type: Tautomer
Formula: C₂₂H₂₉FN₆+2

SMILES:

Fc1ccc(cc1)C([NH+]1CC[NH+](CC1)Cc1ccccc1)c1nnnn1C(C)C

InChI:

InChI=1/C22H27FN6/c1-17(2)29-22(24-25-26-29)21(19-8-10-20(23)11-9-19)28-14-12-27(13-15-28)16-18-6-4-3-5-7-18/h3-11,17,21H,12-16H2,1-2H3/p+2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.416 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 396.514 g/mol	logS: -3.41589	SlogP: 0.9235	Reactive groups: 0

Topological Properties
Globularity: 0.0940427	Sterimol/B1: 4.01879	Sterimol/B2: 4.08519	Sterimol/B3: 4.64808
Sterimol/B4: 7.46952	Sterimol/L: 16.9488

Surface and Volume Properties
Accessible surface: 679.698	Positive charged surface: 425.385	Negative charged surface: 220.813	Volume: 400.875
Hydrophobic surface: 586.036	Hydrophilic surface: 93.662

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

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Parent related molecule:

MMs00389180
ASINEX-ZINC04862348