MMsINC Database Search


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MMsINC code: MMs00421311

Type: Ionized
Formula: C₂₀H₂₈FN₆O+

SMILES:

Fc1ccc(cc1)C1(NC(=O)C)CC[NH+](CC1)Cc1nnnn1C1CCCC1

InChI:

InChI=1/C20H27FN6O/c1-15(28)22-20(16-6-8-17(21)9-7-16)10-12-26(13-11-20)14-19-23-24-25-27(19)18-4-2-3-5-18/h6-9,18H,2-5,10-14H2,1H3,(H,22,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0566 kcal/mol

Physical Properties
Molecular Weight: 387.483 g/mol	logS: -2.65946	SlogP: 1.811	Reactive groups: 0

Topological Properties
Globularity: 0.0776053	Sterimol/B1: 2.06868	Sterimol/B2: 3.2891	Sterimol/B3: 4.58002
Sterimol/B4: 8.35688	Sterimol/L: 19.0905

Surface and Volume Properties
Accessible surface: 656.291	Positive charged surface: 419.485	Negative charged surface: 201.99	Volume: 376.625
Hydrophobic surface: 580.224	Hydrophilic surface: 76.067

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

search links for this molecule:

Parent related molecule:

MMs00421310
ASINEX-ZINC04981578