MMsINC Database Search


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MMsINC code: MMs00665103

Type: Tautomer
Formula: C₂₂H₂₁FN₆

SMILES:

Fc1ccc(cc1)CN1CCN(CC1)c1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C22H21FN6/c23-18-8-6-17(7-9-18)15-27-10-12-28(13-11-27)21-20-14-26-29(22(20)25-16-24-21)19-4-2-1-3-5-19/h1-9,14,16H,10-13,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.989 kcal/mol

Physical Properties
Molecular Weight: 388.45 g/mol	logS: -5.40111	SlogP: 3.5432	Reactive groups: 0

Topological Properties
Globularity: 0.0592056	Sterimol/B1: 3.64976	Sterimol/B2: 3.96668	Sterimol/B3: 3.97124
Sterimol/B4: 6.1716	Sterimol/L: 19.0988

Surface and Volume Properties
Accessible surface: 653.634	Positive charged surface: 429.83	Negative charged surface: 218.89	Volume: 368.125
Hydrophobic surface: 573.567	Hydrophilic surface: 80.067

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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:

MMs00665102
CHEMBRIDGE-ZINC01123031