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ASINEX-ZINC04862348

MMsINC code: MMs00389182

Type: Ionized
Formula: C₂₂H₂₈FN₆+

SMILES:

Fc1ccc(cc1)C(N1CC[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+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1119 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -3.44028	SlogP: 2.3406	Reactive groups: 0

Topological Properties
Globularity: 0.108544	Sterimol/B1: 3.48672	Sterimol/B2: 4.32435	Sterimol/B3: 5.12363
Sterimol/B4: 7.19884	Sterimol/L: 17.2459

Surface and Volume Properties
Accessible surface: 674.838	Positive charged surface: 422.406	Negative charged surface: 219.083	Volume: 398.25
Hydrophobic surface: 591.097	Hydrophilic surface: 83.741

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

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Parent related molecule:

MMs00389180
ASINEX-ZINC04862348